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

C28H29F3N4O3 — CID 139393907

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

N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 139393907) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 139393907
• Molecular Formula: C28H29F3N4O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CNC(O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@@H]12
• InChI: InChI=1S/C28H29F3N4O3/c1-16-3-6-20(34-26(36)19-7-8-33-25(13-19)28(29,30)31)14-21(16)17-4-5-18-11-22(27(37)32-2)24-15-38-10-9-35(24)23(18)12-17/h3-8,12-14,22,24,27,32,37H,9-11,15H2,1-2H3,(H,34,36)/t22?,24-,27?/m0/s1
• InChIKey: UXRJCSYKRNCQGM-CRIAOJQNSA-N
• XLogP: 4.24
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 139393907) is N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CNC(O)C1Cc2ccc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc2N2CCOC[C@@H]12.

What is the InChIKey of N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is UXRJCSYKRNCQGM-CRIAOJQNSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-16-3-6-20(34-26(36)19-7-8-33-25(13-19)28(29,30)31)14-21(16)17-4-5-18-11-22(27(37)32-2)24-15-38-10-9-35(24)23(18)12-17/h3-8,12-14,22,24,27,32,37H,9-11,15H2,1-2H3,(H,34,36)/t22?,24-,27?/m0/s1.

What are the key properties of N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4aR)-5-[hydroxy(methylamino)methyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 139393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).