N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

C28H27F3N4O3 — CID 129272040

IUPACN-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12
InChIInChI=1S/C28H27F3N4O3/c1-16-22(13-21(14-33-16)34-26(36)19-4-3-5-20(10-19)28(29,30)31)17-6-7-18-11-23(27(37)32-2)25-15-38-9-8-35(25)24(18)12-17/h3-7,10,12-14,23,25H,8-9,11,15H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyGIHREDFRYCZIQA-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.45
Rot. Bonds4

About N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide

N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (PubChem CID 129272040) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
PubChem CID129272040
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
SMILESCNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12
InChIInChI=1S/C28H27F3N4O3/c1-16-22(13-21(14-33-16)34-26(36)19-4-3-5-20(10-19)28(29,30)31)17-6-7-18-11-23(27(37)32-2)25-15-38-9-8-35(25)24(18)12-17/h3-7,10,12-14,23,25H,8-9,11,15H2,1-2H3,(H,32,37)(H,34,36)
InChIKeyGIHREDFRYCZIQA-UHFFFAOYSA-N
XLogP4.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide with MolForge

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Related Compounds

N-[6-methyl-5-[5-(methylsulfanylmethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 145332954
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
(4aS,5S)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 139393852
(4aS,5R)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide;(4aR)-N-methyl-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide
CID 158358933
N-[5-[(4aS,5S)-5-fluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(1,1-difluoroethyl)benzamide
CID 129271691
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[5-[(5R)-5-cyano-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;molecular hydrogen
CID 145332987
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690
N-[5-[(4aS,5R)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272280
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The IUPAC name of N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide (CID 129272040) is N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide.
What is the SMILES notation for N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The canonical SMILES for N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is CNC(=O)C1Cc2ccc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC12.
What is the InChIKey of N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
The InChIKey is GIHREDFRYCZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-16-22(13-21(14-33-16)34-26(36)19-4-3-5-20(10-19)28(29,30)31)17-6-7-18-11-23(27(37)32-2)25-15-38-9-8-35(25)24(18)12-17/h3-7,10,12-14,23,25H,8-9,11,15H2,1-2H3,(H,32,37)(H,34,36).
What are the key properties of N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide?
N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxamide is sourced from PubChem (CID 129272040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).