N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase ID: 222241
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCC1C2C=CC(C2)C1
• Canonical SMILES: O=C(NCC1CC2CC1C=C2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-18(21-11-14-10-12-5-6-13(14)9-12)8-7-17-20(26)22-16-4-2-1-3-15(16)19(25)23-17/h1-6,12-14,17H,7-11H2,(H,21,24)(H,22,26)(H,23,25)/t12?,13?,14?,17-/m0/s1
• InChIKey: AVDKMVVTFWHMCC-DCKBQRAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC Traditional name: N-{bicyclo[2.2.1]hept-5-en-2-ylmethyl}-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

Database IDs

• PubChem SID: 164278151
• PubChem CID: 42648979

CALCULATED PROPERTIES

• Acid pKa: 12.03202
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6870524
• LogD (pH = 7.4): 1.6870441
• Log P: 1.6870538
• Molar Refractivity: 99.8958 cm^3
• Polarizability: 37.097477 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds