N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C28H27F4N3O3 — CID 129272361

IUPACN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21
InChIInChI=1S/C28H27F4N3O3/c1-16-3-4-19(34-26(37)17-5-6-33-24(10-17)27(2,30)31)11-20(16)21-12-23-18(9-22(21)29)13-28(32,15-36)25-14-38-8-7-35(23)25/h3-6,9-12,25,36H,7-8,13-15H2,1-2H3,(H,34,37)/t25-,28+/m0/s1
InChIKeyVQIGPVLXGSWTQT-LBNVMWSVSA-N
MW529.53 g/mol
LogP5.02
Rot. Bonds5

About N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129272361) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129272361
Molecular FormulaC28H27F4N3O3
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC NameN-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21
InChIInChI=1S/C28H27F4N3O3/c1-16-3-4-19(34-26(37)17-5-6-33-24(10-17)27(2,30)31)11-20(16)21-12-23-18(9-22(21)29)13-28(32,15-36)25-14-38-8-7-35(23)25/h3-6,9-12,25,36H,7-8,13-15H2,1-2H3,(H,34,37)/t25-,28+/m0/s1
InChIKeyVQIGPVLXGSWTQT-LBNVMWSVSA-N
XLogP5.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

N-[3-[(4aR,5R)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272298
N-[3-[(4aR,5R)-5-amino-5-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271591
N-[3-[(4aS,6R)-5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 156758414
N-[5-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(1,1-difluoroethyl)benzamide
CID 129271691
N-[3-[(4aR,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 129272258
N-[3-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 129272247
N-[3-[(4aS,6S)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271834
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
N-[3-[(4aR,6R)-6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129248915
N-[3-[(4aS,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271936
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690
N-[5-[(4aS,5R)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272280

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129272361) is N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(cc1F)C[C@@](F)(CO)[C@@H]1COCCN21.
What is the InChIKey of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is VQIGPVLXGSWTQT-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-16-3-4-19(34-26(37)17-5-6-33-24(10-17)27(2,30)31)11-20(16)21-12-23-18(9-22(21)29)13-28(32,15-36)25-14-38-8-7-35(23)25/h3-6,9-12,25,36H,7-8,13-15H2,1-2H3,(H,34,37)/t25-,28+/m0/s1.
What are the key properties of N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 529.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S)-5,8-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129272361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).