N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H24F5N3O3 — CID 129271713

IUPACN-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC[C@H]1C(F)(F)[C@H]2O
InChIInChI=1S/C27H24F5N3O3/c1-15-2-4-18(34-25(37)17-6-8-33-22(13-17)27(30,31)32)14-20(15)16-3-5-19-21(12-16)35-9-11-38-10-7-23(35)26(28,29)24(19)36/h2-6,8,12-14,23-24,36H,7,9-11H2,1H3,(H,34,37)/t23-,24-/m0/s1
InChIKeyQXBKFTKPJAQKTJ-ZEQRLZLVSA-N
MW533.50 g/mol
LogP5.61
Rot. Bonds3

About N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271713) has the molecular formula C27H24F5N3O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271713
Molecular FormulaC27H24F5N3O3
Molecular Weight533.50 g/mol
Exact Mass533.17
IUPAC NameN-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC[C@H]1C(F)(F)[C@H]2O
InChIInChI=1S/C27H24F5N3O3/c1-15-2-4-18(34-25(37)17-6-8-33-22(13-17)27(30,31)32)14-20(15)16-3-5-19-21(12-16)35-9-11-38-10-7-23(35)26(28,29)24(19)36/h2-6,8,12-14,23-24,36H,7,9-11H2,1H3,(H,34,37)/t23-,24-/m0/s1
InChIKeyQXBKFTKPJAQKTJ-ZEQRLZLVSA-N
XLogP5.61
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271713) is N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC[C@H]1C(F)(F)[C@H]2O.
What is the InChIKey of N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is QXBKFTKPJAQKTJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H24F5N3O3/c1-15-2-4-18(34-25(37)17-6-8-33-22(13-17)27(30,31)32)14-20(15)16-3-5-19-21(12-16)35-9-11-38-10-7-23(35)26(28,29)24(19)36/h2-6,8,12-14,23-24,36H,7,9-11H2,1H3,(H,34,37)/t23-,24-/m0/s1.
What are the key properties of N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5aS,7S)-6,6-difluoro-7-hydroxy-1,2,4,5,5a,7-hexahydro-[1,4]oxazepino[4,5-a]quinolin-10-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).