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

C27H27F2N3O3 — CID 129271834

About 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

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 (PubChem CID 129271834) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 129271834
• Molecular Formula: C27H27F2N3O3
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.20
• IUPAC Name: 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
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1C[C@@H]2O
• InChI: 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)/t20-,24-/m0/s1
• InChIKey: MRYPJEFIZWGXSX-RDPSFJRHSA-N
• XLogP: 5.06
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccc2c(c1)N1CCOC[C@@H]1C[C@@H]2O.

What is the InChIKey of 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?

The InChIKey is MRYPJEFIZWGXSX-RDPSFJRHSA-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)/t20-,24-/m0/s1.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 129271834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).