ethyl 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-carboxylate

C29H24F3N3O5 — CID 129248843

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2
InChIInChI=1S/C29H24F3N3O5/c1-3-40-28(38)25-23-15-39-11-10-35(23)22-12-17(5-7-20(22)26(25)36)21-14-19(6-4-16(21)2)34-27(37)18-8-9-33-24(13-18)29(30,31)32/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,34,37)
InChIKeyHMTFCLKDYBMACJ-UHFFFAOYSA-N
MW551.52 g/mol
LogP5.35
Rot. Bonds5

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 129248843) has the molecular formula C29H24F3N3O5 and a molecular weight of 551.52 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID129248843
Molecular FormulaC29H24F3N3O5
Molecular Weight551.52 g/mol
Exact Mass551.17
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2
InChIInChI=1S/C29H24F3N3O5/c1-3-40-28(38)25-23-15-39-11-10-35(23)22-12-17(5-7-20(22)26(25)36)21-14-19(6-4-16(21)2)34-27(37)18-8-9-33-24(13-18)29(30,31)32/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,34,37)
InChIKeyHMTFCLKDYBMACJ-UHFFFAOYSA-N
XLogP5.35
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 129248843) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is HMTFCLKDYBMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O5/c1-3-40-28(38)25-23-15-39-11-10-35(23)22-12-17(5-7-20(22)26(25)36)21-14-19(6-4-16(21)2)34-27(37)18-8-9-33-24(13-18)29(30,31)32/h4-9,12-14H,3,10-11,15H2,1-2H3,(H,34,37).
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 551.52 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 129248843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).