(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 222729
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1CCCCCC1
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H21N3O3/c21-15(20-9-5-1-2-6-10-20)11-14-17(23)18-13-8-4-3-7-12(13)16(22)19-14/h3-4,7-8,14H,1-2,5-6,9-11H2,(H,18,23)(H,19,22)/t14-/m0/s1
• InChIKey: APYFOVSMUFWGHF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164278639
• PubChem CID: 39378443

CALCULATED PROPERTIES

• Acid pKa: 12.018228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4988979
• LogD (pH = 7.4): 1.4988883
• Log P: 1.4988983
• Molar Refractivity: 87.2249 cm^3
• Polarizability: 32.55686 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds