4-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}-4H-chromene-2-carboxamide

• ChemBase ID: 225023
• Molecular Formular: C26H22N4O4
• Molecular Mass: 454.47728
• Monoisotopic Mass: 454.1641052
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc(=O)c6c(o5)cccc6)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H22N4O4/c31-21-11-23(34-22-6-2-1-4-19(21)22)26(33)28-18-8-9-24(27-12-18)29-13-16-10-17(15-29)20-5-3-7-25(32)30(20)14-16/h1-9,11-12,16-17H,10,13-15H2,(H,28,33)
• InChIKey: OICMMOJEUAGSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}-4H-chromene-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}chromene-2-carboxamide

Database IDs

• PubChem SID: 164280933
• PubChem CID: 52905593

CALCULATED PROPERTIES

• Acid pKa: 11.944941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8494526
• LogD (pH = 7.4): 2.1241882
• Log P: 2.1292627
• Molar Refractivity: 131.6908 cm^3
• Polarizability: 47.29681 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds