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

• ChemBase ID: 227609
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n12c([C@@H]3CN(Cc4nc5n(c(=O)c4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2n1cccc2
• InChI: InChI=1S/C20H20N4O2/c25-19-6-3-4-17-15-8-14(11-24(17)19)10-22(12-15)13-16-9-20(26)23-7-2-1-5-18(23)21-16/h1-7,9,14-15H,8,10-13H2
• InChIKey: FOTVPNZLEBNJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283519
• PubChem CID: 71754734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.133033
• LogD (pH = 7.4): -0.37119442
• Log P: 0.3150004
• Molar Refractivity: 104.2536 cm^3
• Polarizability: 37.38791 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds