N-(1-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 222311
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nc2c(n1C)ccc(c2)NC(=O)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)nc(n2C)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N5O2/c1-14(28)23-17-6-7-20-18(9-17)24-21(25(20)2)13-26-10-15-8-16(12-26)19-4-3-5-22(29)27(19)11-15/h3-7,9,15-16H,8,10-13H2,1-2H3,(H,23,28)
• InChIKey: QLENMSZXHYHAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: N-(1-methyl-2-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-benzodiazol-5-yl)acetamide

Database IDs

• PubChem SID: 164278221
• PubChem CID: 42648993

CALCULATED PROPERTIES

• Acid pKa: 13.816781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5545863
• LogD (pH = 7.4): 0.15518247
• Log P: 0.6484785
• Molar Refractivity: 114.8328 cm^3
• Polarizability: 43.446617 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds