9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase ID: 221850
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1)c1ccccc1
• Canonical SMILES: O=c1c(coc2c1ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c30-26-21-11-12-25-22(27(21)31-17-23(26)19-7-2-1-3-8-19)16-28(18-32-25)15-20-9-6-14-29-13-5-4-10-24(20)29/h1-3,7-8,11-12,17,20,24H,4-6,9-10,13-16,18H2/t20-,24+/m0/s1
• InChIKey: BSKACKTYAIEHIH-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
• IUPAC Traditional name: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-4-one

Database IDs

• PubChem SID: 164277760
• PubChem CID: 29148420

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2650834
• LogD (pH = 7.4): 2.8317258
• Log P: 4.4989667
• Molar Refractivity: 125.5691 cm^3
• Polarizability: 48.913467 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds