9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

C27H20F3N3O5 — CID 129271549

IUPAC9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3
InChIInChI=1S/C27H20F3N3O5/c1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyVNYXWFDBVVMVKA-UHFFFAOYSA-N
MW523.47 g/mol
LogP4.87
Rot. Bonds4

About 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (PubChem CID 129271549) has the molecular formula C27H20F3N3O5 and a molecular weight of 523.47 g/mol. Its IUPAC name is 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
PubChem CID129271549
Molecular FormulaC27H20F3N3O5
Molecular Weight523.47 g/mol
Exact Mass523.14
IUPAC Name9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3
InChIInChI=1S/C27H20F3N3O5/c1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyVNYXWFDBVVMVKA-UHFFFAOYSA-N
XLogP4.87
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The IUPAC name of 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (CID 129271549) is 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.
What is the SMILES notation for 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The canonical SMILES for 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3.
What is the InChIKey of 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The InChIKey is VNYXWFDBVVMVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O5/c1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid has a molecular weight of 523.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is sourced from PubChem (CID 129271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).