N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide

C17H15F3N6O2 — CID 123958211

IUPACN-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)-n1cc(-c3ncnn3CC(F)(F)F)nc1CCO2
InChIInChI=1S/C17H15F3N6O2/c1-21-16(27)10-2-3-13-12(6-10)25-7-11(24-14(25)4-5-28-13)15-22-9-23-26(15)8-17(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,27)
InChIKeyNWUPYVPEIJOCBG-UHFFFAOYSA-N
MW392.34 g/mol
LogP1.99
Rot. Bonds3

About N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide

N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide (PubChem CID 123958211) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide
PubChem CID123958211
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC NameN-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)-n1cc(-c3ncnn3CC(F)(F)F)nc1CCO2
InChIInChI=1S/C17H15F3N6O2/c1-21-16(27)10-2-3-13-12(6-10)25-7-11(24-14(25)4-5-28-13)15-22-9-23-26(15)8-17(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,27)
InChIKeyNWUPYVPEIJOCBG-UHFFFAOYSA-N
XLogP1.99
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide with MolForge

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Related Compounds

N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide
CID 140563930
morpholin-4-yl-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]methanone
CID 58205035
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
2-[[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide
CID 76702040
4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1,3-dicarboxylic acid
CID 123549672
[4-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl] trifluoromethanesulfonate
CID 58204665
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 91938263
benzyl (3S)-3-carbamoyl-4-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperazine-1-carboxylate
CID 58204696
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
CID 58204016
N-[(3R)-oxan-3-yl]-4,5-dihydroimidazo[5,1-d][1,5]benzoxazepine-9-carboxamide
CID 172566363
4-[6-(7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)imidazo[1,2-a]pyrazin-3-yl]-N-methylbenzamide
CID 90157300
4-hydroxy-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 138753377

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide?
The IUPAC name of N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide (CID 123958211) is N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide.
What is the SMILES notation for N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide?
The canonical SMILES for N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide is CNC(=O)c1ccc2c(c1)-n1cc(-c3ncnn3CC(F)(F)F)nc1CCO2.
What is the InChIKey of N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide?
The InChIKey is NWUPYVPEIJOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-21-16(27)10-2-3-13-12(6-10)25-7-11(24-14(25)4-5-28-13)15-22-9-23-26(15)8-17(18,19)20/h2-3,6-7,9H,4-5,8H2,1H3,(H,21,27).
What are the key properties of N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide?
N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide has a molecular weight of 392.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepine-9-carboxamide is sourced from PubChem (CID 123958211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).