9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C28H32N2O4 — CID 29148256

IUPAC9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3
InChIInChI=1S/C28H32N2O4/c1-32-25-10-3-2-8-20(25)23-17-33-28-21(27(23)31)11-12-26-22(28)16-29(18-34-26)15-19-7-6-14-30-13-5-4-9-24(19)30/h2-3,8,10-12,17,19,24H,4-7,9,13-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyBDSJHIMDFHDIKI-YADARESESA-N
MW460.57 g/mol
LogP4.89
Rot. Bonds4

About 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 29148256) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID29148256
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3
InChIInChI=1S/C28H32N2O4/c1-32-25-10-3-2-8-20(25)23-17-33-28-21(27(23)31)11-12-26-22(28)16-29(18-34-26)15-19-7-6-14-30-13-5-4-9-24(19)30/h2-3,8,10-12,17,19,24H,4-7,9,13-16,18H2,1H3/t19-,24+/m0/s1
InChIKeyBDSJHIMDFHDIKI-YADARESESA-N
XLogP4.89
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 29148256) is 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1ccccc1-c1coc2c3c(ccc2c1=O)OCN(C[C@@H]1CCCN2CCCC[C@H]12)C3.
What is the InChIKey of 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is BDSJHIMDFHDIKI-YADARESESA-N. The full InChI is InChI=1S/C28H32N2O4/c1-32-25-10-3-2-8-20(25)23-17-33-28-21(27(23)31)11-12-26-22(28)16-29(18-34-26)15-19-7-6-14-30-13-5-4-9-24(19)30/h2-3,8,10-12,17,19,24H,4-7,9,13-16,18H2,1H3/t19-,24+/m0/s1.
What are the key properties of 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 460.57 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 29148256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).