(1S,9S)-11-(2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 189098
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H25FN4O2/c25-17-4-5-20-18(9-17)19-13-28(7-6-21(19)26-20)24(31)14-27-10-15-8-16(12-27)22-2-1-3-23(30)29(22)11-15/h1-5,9,15-16,26H,6-8,10-14H2/t15?,16-/m0/s1
• InChIKey: CQWNDXGVDUSZRS-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-{8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-{8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164245008
• PubChem CID: 11873950

CALCULATED PROPERTIES

• Acid pKa: 15.586696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1706741
• LogD (pH = 7.4): 0.50465286
• Log P: 0.9187124
• Molar Refractivity: 119.1362 cm^3
• Polarizability: 45.18736 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds