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

• ChemBase ID: 221484
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O4/c1-32-21-9-7-19(8-10-21)24-17-33-28-22(27(24)31)11-12-26-23(28)16-29(18-34-26)15-20-5-4-14-30-13-3-2-6-25(20)30/h7-12,17,20,25H,2-6,13-16,18H2,1H3/t20-,25+/m0/s1
• InChIKey: XPTWAYCLCYQFRO-NBGIEHNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277394
• PubChem CID: 29147461

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.107412
• LogD (pH = 7.4): 2.6740544
• Log P: 4.3412952
• Molar Refractivity: 132.0323 cm^3
• Polarizability: 51.422077 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds