(1S,9R)-11-{[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 190621
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n12c([C@@H]3CN(CN4C[C@H]5c6n(c(=O)ccc6)C[C@H](C5)C4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H28N4O2/c28-22-5-1-3-20-18-7-16(11-26(20)22)9-24(13-18)15-25-10-17-8-19(14-25)21-4-2-6-23(29)27(21)12-17/h1-6,16-19H,7-15H2/t16?,17?,18-,19?/m0/s1
• InChIKey: QCRQUKGQSNXSQI-VVXOGMOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246531
• PubChem CID: 1745652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8983411
• LogD (pH = 7.4): -0.20666675
• Log P: 0.14496467
• Molar Refractivity: 117.2865 cm^3
• Polarizability: 43.222637 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds