(1R,9R)-11-({3-[4-(azepan-1-yl)-4-oxobutyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219188
• Molecular Formular: C30H38N4O2
• Molecular Mass: 486.64832
• Monoisotopic Mass: 486.29947648
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCCCCC1)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C30H38N4O2/c35-29(32-15-5-1-2-6-16-32)13-7-9-24-21-33(28-11-4-3-10-26(24)28)22-31-18-23-17-25(20-31)27-12-8-14-30(36)34(27)19-23/h3-4,8,10-12,14,21,23,25H,1-2,5-7,9,13,15-20,22H2
• InChIKey: XHOKXAICBKRPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-({3-[4-(azepan-1-yl)-4-oxobutyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-({3-[4-(azepan-1-yl)-4-oxobutyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275098
• PubChem CID: 16409103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4084562
• LogD (pH = 7.4): 1.674387
• Log P: 3.799684
• Molar Refractivity: 145.9729 cm^3
• Polarizability: 56.613426 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds