N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H26F3N3O3 — CID 129248670

IUPACN-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21
InChIInChI=1S/C27H26F3N3O3/c1-16-3-5-19(32-26(34)18-7-8-31-25(12-18)27(28,29)30)13-22(16)17-4-6-21-23(11-17)33-9-10-36-15-20(33)14-24(21)35-2/h3-8,11-13,20,24H,9-10,14-15H2,1-2H3,(H,32,34)
InChIKeyLUWHABYUVVZKRF-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.62
Rot. Bonds4

About N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248670) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248670
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21
InChIInChI=1S/C27H26F3N3O3/c1-16-3-5-19(32-26(34)18-7-8-31-25(12-18)27(28,29)30)13-22(16)17-4-6-21-23(11-17)33-9-10-36-15-20(33)14-24(21)35-2/h3-8,11-13,20,24H,9-10,14-15H2,1-2H3,(H,32,34)
InChIKeyLUWHABYUVVZKRF-UHFFFAOYSA-N
XLogP5.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248670) is N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COC1CC2COCCN2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)ccc21.
What is the InChIKey of N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LUWHABYUVVZKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16-3-5-19(32-26(34)18-7-8-31-25(12-18)27(28,29)30)13-22(16)17-4-6-21-23(11-17)33-9-10-36-15-20(33)14-24(21)35-2/h3-8,11-13,20,24H,9-10,14-15H2,1-2H3,(H,32,34).
What are the key properties of N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).