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 hydrogen

C27H22F3N3O4 — CID 145333069

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;molecular hydrogen

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 hydrogen (PubChem CID 145333069) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 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 hydrogen.

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;molecular hydrogen
• PubChem CID: 145333069
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• 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;molecular hydrogen
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C=O)c3n(c2c1)CCOC3.[H][H]
• InChI: InChI=1S/C27H20F3N3O4.H2/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);1H
• InChIKey: YESKMBCRYMADGT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.23
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;molecular hydrogen?

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;molecular hydrogen (CID 145333069) 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 hydrogen.

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;molecular hydrogen?

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;molecular hydrogen is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C=O)c3n(c2c1)CCOC3.[H][H].

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;molecular hydrogen?

The InChIKey is YESKMBCRYMADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4.H2/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);1H.

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;molecular hydrogen?

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 hydrogen has a molecular weight of 509.48 g/mol, XLogP of 5.23, 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;molecular hydrogen is sourced from PubChem (CID 145333069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).