3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)propanamide

• ChemBase ID: 225004
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H18N4O4/c1-26-16-9-6-11(10-19-16)20-15(23)8-7-14-18(25)21-13-5-3-2-4-12(13)17(24)22-14/h2-6,9-10,14H,7-8H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t14-/m1/s1
• InChIKey: LACIANKWOYUTJP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)propanamide
• IUPAC Traditional name: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxypyridin-3-yl)propanamide

Database IDs

• PubChem SID: 164280914
• PubChem CID: 52905561

CALCULATED PROPERTIES

• Acid pKa: 11.997396
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5054785
• LogD (pH = 7.4): 1.5056185
• Log P: 1.5056309
• Molar Refractivity: 96.5184 cm^3
• Polarizability: 35.315968 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds