N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H20F3N3O4 — CID 145333070

About N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 145333070) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 145333070
• Molecular Formula: C27H20F3N3O4
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C=O)c3n(c2c1)CCOC3
• InChI: InChI=1S/C27H20F3N3O4/c1-15-2-4-18(32-26(36)17-6-7-31-24(11-17)27(28,29)30)12-20(15)16-3-5-19-22(10-16)33-8-9-37-14-23(33)21(13-34)25(19)35/h2-7,10-13H,8-9,14H2,1H3,(H,32,36)
• InChIKey: TWHSRALYHWILEA-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 145333070) is N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C=O)c3n(c2c1)CCOC3.

What is the InChIKey of N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is TWHSRALYHWILEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-15-2-4-18(32-26(36)17-6-7-31-24(11-17)27(28,29)30)12-20(15)16-3-5-19-22(10-16)33-8-9-37-14-23(33)21(13-34)25(19)35/h2-7,10-13H,8-9,14H2,1H3,(H,32,36).

What are the key properties of N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-formyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 145333070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).