ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate

C29H26F3N3O4 — CID 129248842

IUPACethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(-c4cc(NCc5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2
InChIInChI=1S/C29H26F3N3O4/c1-3-39-28(37)26-24-16-38-11-10-35(24)23-13-19(5-7-21(23)27(26)36)22-14-20(6-4-17(22)2)34-15-18-8-9-33-25(12-18)29(30,31)32/h4-9,12-14,34H,3,10-11,15-16H2,1-2H3
InChIKeyCUKCJTZOKOIBPX-UHFFFAOYSA-N
MW537.54 g/mol
LogP5.71
Rot. Bonds6

About ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate

ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate (PubChem CID 129248842) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]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)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate
PubChem CID129248842
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Nameethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate
SMILESCCOC(=O)c1c2n(c3cc(-c4cc(NCc5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2
InChIInChI=1S/C29H26F3N3O4/c1-3-39-28(37)26-24-16-38-11-10-35(24)23-13-19(5-7-21(23)27(26)36)22-14-20(6-4-17(22)2)34-15-18-8-9-33-25(12-18)29(30,31)32/h4-9,12-14,34H,3,10-11,15-16H2,1-2H3
InChIKeyCUKCJTZOKOIBPX-UHFFFAOYSA-N
XLogP5.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]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)-4-pyridinyl]methylamino]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)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate (CID 129248842) is ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]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)-4-pyridinyl]methylamino]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)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate is CCOC(=O)c1c2n(c3cc(-c4cc(NCc5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2.
What is the InChIKey of ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate?
The InChIKey is CUKCJTZOKOIBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-3-39-28(37)26-24-16-38-11-10-35(24)23-13-19(5-7-21(23)27(26)36)22-14-20(6-4-17(22)2)34-15-18-8-9-33-25(12-18)29(30,31)32/h4-9,12-14,34H,3,10-11,15-16H2,1-2H3.
What are the key properties of ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate?
ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate has a molecular weight of 537.54 g/mol, XLogP of 5.71, 6 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)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate is sourced from PubChem (CID 129248842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).