5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

C18H18F3N5O3 — CID 140764722

IUPAC5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](C2(C(F)(F)F)CCCc3nc(C(N)=O)nn32)COc2ccccc21
InChIInChI=1S/C18H18F3N5O3/c1-25-11-5-2-3-6-12(11)29-9-10(16(25)28)17(18(19,20)21)8-4-7-13-23-15(14(22)27)24-26(13)17/h2-3,5-6,10H,4,7-9H2,1H3,(H2,22,27)/t10-,17?/m0/s1
InChIKeyIAXPIHLRZBCPDI-YOZOHBORSA-N
MW409.37 g/mol
LogP1.64
Rot. Bonds2

About 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 140764722) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
PubChem CID140764722
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](C2(C(F)(F)F)CCCc3nc(C(N)=O)nn32)COc2ccccc21
InChIInChI=1S/C18H18F3N5O3/c1-25-11-5-2-3-6-12(11)29-9-10(16(25)28)17(18(19,20)21)8-4-7-13-23-15(14(22)27)24-26(13)17/h2-3,5-6,10H,4,7-9H2,1H3,(H2,22,27)/t10-,17?/m0/s1
InChIKeyIAXPIHLRZBCPDI-YOZOHBORSA-N
XLogP1.64
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Related Compounds

5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxamide
CID 145225064
4,5-dihydro-[1,2,4]triazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 67050641
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
1-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 140764897
4-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxamide
CID 140764640
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 130299197
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 170651048
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(3-phenyloxetan-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 140802441
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 174232330
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-1'-carboxamide
CID 166398560

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (CID 140764722) is 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is CN1C(=O)[C@@H](C2(C(F)(F)F)CCCc3nc(C(N)=O)nn32)COc2ccccc21.
What is the InChIKey of 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is IAXPIHLRZBCPDI-YOZOHBORSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-25-11-5-2-3-6-12(11)29-9-10(16(25)28)17(18(19,20)21)8-4-7-13-23-15(14(22)27)24-26(13)17/h2-3,5-6,10H,4,7-9H2,1H3,(H2,22,27)/t10-,17?/m0/s1.
What are the key properties of 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-7,8-dihydro-6H-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 140764722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).