N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H26F3N3O3 — CID 129272025

IUPACN-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc21
InChIInChI=1S/C27H26F3N3O3/c1-16-23(12-20(14-31-16)32-26(34)18-4-3-5-19(10-18)27(28,29)30)17-6-7-22-24(11-17)33-8-9-36-15-21(33)13-25(22)35-2/h3-7,10-12,14,21,25H,8-9,13,15H2,1-2H3,(H,32,34)
InChIKeyKTXZVMVCQTWDJK-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.62
Rot. Bonds4

About N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 129272025) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID129272025
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOC1CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc21
InChIInChI=1S/C27H26F3N3O3/c1-16-23(12-20(14-31-16)32-26(34)18-4-3-5-19(10-18)27(28,29)30)17-6-7-22-24(11-17)33-8-9-36-15-21(33)13-25(22)35-2/h3-7,10-12,14,21,25H,8-9,13,15H2,1-2H3,(H,32,34)
InChIKeyKTXZVMVCQTWDJK-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-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 129272025) is N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is COC1CC2COCCN2c2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc21.
What is the InChIKey of N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KTXZVMVCQTWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-16-23(12-20(14-31-16)32-26(34)18-4-3-5-19(10-18)27(28,29)30)17-6-7-22-24(11-17)33-8-9-36-15-21(33)13-25(22)35-2/h3-7,10-12,14,21,25H,8-9,13,15H2,1-2H3,(H,32,34).
What are the key properties of N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide 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-[5-(6-methoxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129272025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).