N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide

• ChemBase ID: 226396
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-14-20(26)23(17-10-6-5-9-16(17)19(25)22-14)13-18(24)21-12-11-15-7-3-2-4-8-15/h5-7,9-10,14H,2-4,8,11-13H2,1H3,(H,21,24)(H,22,25)/t14-/m0/s1
• InChIKey: YZEQQWQPMJETCD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

Database IDs

• PubChem SID: 164282306
• PubChem CID: 71692337

CALCULATED PROPERTIES

• Acid pKa: 14.37736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3894674
• LogD (pH = 7.4): 1.3894674
• Log P: 1.3894674
• Molar Refractivity: 100.0233 cm^3
• Polarizability: 37.818253 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds