N-(2,3-dihydro-1H-inden-2-yl)-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide

• ChemBase ID: 222062
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(22-15-11-13-5-1-2-6-14(13)12-15)10-9-18-21(27)23-17-8-4-3-7-16(17)20(26)24-18/h1-8,15,18H,9-12H2,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
• InChIKey: TYZPZHVGAIQEFY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

Database IDs

• PubChem SID: 164277972
• PubChem CID: 39377612

CALCULATED PROPERTIES

• Acid pKa: 12.031935
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3817377
• LogD (pH = 7.4): 2.381729
• Log P: 2.3817384
• Molar Refractivity: 102.6876 cm^3
• Polarizability: 38.44015 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds