N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide

C26H19F3N2O4 — CID 166526544

IUPACN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide
SMILESCN(C(=O)c1cc(F)cc(Oc2ccccc2)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C26H19F3N2O4/c1-31(26(33)14-7-15(27)9-17(8-14)35-16-5-3-2-4-6-16)23-13-34-12-22-24(23)18-10-20(28)21(29)11-19(18)25(32)30-22/h2-11,23H,12-13H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyQWNPVIGXVCMHKP-QHCPKHFHSA-N
MW480.44 g/mol
LogP5.08
Rot. Bonds4

About N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide

N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide (PubChem CID 166526544) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide
PubChem CID166526544
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC NameN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide
SMILESCN(C(=O)c1cc(F)cc(Oc2ccccc2)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C26H19F3N2O4/c1-31(26(33)14-7-15(27)9-17(8-14)35-16-5-3-2-4-6-16)23-13-34-12-22-24(23)18-10-20(28)21(29)11-19(18)25(32)30-22/h2-11,23H,12-13H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyQWNPVIGXVCMHKP-QHCPKHFHSA-N
XLogP5.08
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide?
The IUPAC name of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide (CID 166526544) is N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide.
What is the SMILES notation for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide?
The canonical SMILES for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide is CN(C(=O)c1cc(F)cc(Oc2ccccc2)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide?
The InChIKey is QWNPVIGXVCMHKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-31(26(33)14-7-15(27)9-17(8-14)35-16-5-3-2-4-6-16)23-13-34-12-22-24(23)18-10-20(28)21(29)11-19(18)25(32)30-22/h2-11,23H,12-13H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide?
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide has a molecular weight of 480.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide is sourced from PubChem (CID 166526544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).