2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

C27H27F2N3O3 — CID 129271607

IUPAC2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C27H27F2N3O3/c1-16-3-5-19(31-26(34)18-7-8-30-25(12-18)27(2,28)29)13-22(16)17-4-6-21-23(11-17)32-9-10-35-15-20(32)14-24(21)33/h3-8,11-13,20,24,33H,9-10,14-15H2,1-2H3,(H,31,34)
InChIKeyMRYPJEFIZWGXSX-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.06
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271607) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271607
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O
InChIInChI=1S/C27H27F2N3O3/c1-16-3-5-19(31-26(34)18-7-8-30-25(12-18)27(2,28)29)13-22(16)17-4-6-21-23(11-17)32-9-10-35-15-20(32)14-24(21)33/h3-8,11-13,20,24,33H,9-10,14-15H2,1-2H3,(H,31,34)
InChIKeyMRYPJEFIZWGXSX-UHFFFAOYSA-N
XLogP5.06
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271607) is 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1CC2O.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is MRYPJEFIZWGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-16-3-5-19(31-26(34)18-7-8-30-25(12-18)27(2,28)29)13-22(16)17-4-6-21-23(11-17)32-9-10-35-15-20(32)14-24(21)33/h3-8,11-13,20,24,33H,9-10,14-15H2,1-2H3,(H,31,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-(6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).