Vasicinone
PubChem CID: 442935
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| Compound Synonyms | VASICINONE, 486-64-6, l-Vasicinone, (-)-Vasicinone, (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, UNII-G6T5819NXM, G6T5819NXM, CHEBI:9936, (3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, C10744, Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-, (R)-, PYRROLO(2,1-.BETA.)QUINAZOLIN-9(1H)-ONE, 2,3-DIHYDRO-3-HYDROXY-, (3S)-, AC1L9DON, (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-9-one, Vasicinone (Standard), 3-hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, Vasicinone, analytical standard, CHEMBL3120244, HY-N1100R, DTXSID80964090, HY-N1100, ZINC00265484, AKOS030485960, DA-58962, MS-23092, XV164987, CS-0016388, E80802, Q15427947, VASICINONE (CONSTITUENT OF MALABAR NUT TREE, LEAF), (3S)-3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one, (3S)-2,3-dihydro-3-hydroxypyrrolo[2,1-b]quinazolin-9(1H)-one, (S)-3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, PYRROLO(2,1-BETA)QUINAZOLIN-9(1H)-ONE, 2,3-DIHYDRO-3-HYDROXY-, (3S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | O[C@H]CCnc5ncccccc6c%10=O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCN21 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2O2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2 |
| Inchi Key | SDIVYZXRQHWCKF-VIFPVBQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vasicinone |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cn(c)C, cnc |
| Compound Name | Vasicinone |
| Exact Mass | 202.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1 |
| Smiles | C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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