1-Methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
PubChem CID: 613843
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| Compound Synonyms | 3034-65-9, 1-Methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one, 1-Methyl-5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one, 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one, 2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-methyl-5-phenyl-, CHEMBL73096, 1,3-Dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one, 1-methyl-5-phenyl-2,3-dihydro-1h-1,4-benzodiazepin-2-one, 1-Methyl-5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one, Dechlorodiazepam, Deschlorodiazepam, 7-Dechlorodiazepam, Maybridge1_006601, Oprea1_248381, SCHEMBL877728, HMS560E01, DTXSID90346661, DAA03465, BDBM50019266, CCG-45615, AKOS022181278, Ro 5-3464, AS-70597, RH 01461, 5-Phenyl-N-methyl-1,4-benzodiazepin-2-one, CS-0130656, A12403, SR-01000635369-1, 1-Methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one # |
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| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Description | Dechlorodiazepam, also known as bda 250, is a member of the class of compounds known as 1,4-benzodiazepines. 1,4-benzodiazepines are organic compounds containing a benzene ring fused to a 1,4-azepine. Dechlorodiazepam is practically insoluble (in water) and a strong basic compound (based on its pKa). Dechlorodiazepam can be found in common wheat, which makes dechlorodiazepam a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one |
| Nih Violation | False |
| Class | Benzodiazepines |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | 1,4-benzodiazepines |
| Molecular Formula | C16H14N2O |
| Inchi Key | PLZWYQYDWCXHTF-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3-Dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepine-2-one, BDA 250, BDA-250 |
| Compound Name | 1-Methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 250.111 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 250.111 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 |
| Smiles | CN1C(=O)CN=C(C2=CC=CC=C21)C3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 1,4-benzodiazepines |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all