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

C18H18F3N5O3 — CID 140764640

IUPAC4-[(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
SMILESCN1C(=O)[C@@H](C2c3c(C(N)=O)nnn3CCC2C(F)(F)F)COc2ccccc21
InChIInChI=1S/C18H18F3N5O3/c1-25-11-4-2-3-5-12(11)29-8-9(17(25)28)13-10(18(19,20)21)6-7-26-15(13)14(16(22)27)23-24-26/h2-5,9-10,13H,6-8H2,1H3,(H2,22,27)/t9-,10?,13?/m1/s1
InChIKeyAROGVKDOUIMWAJ-TTXORMCVSA-N
MW409.37 g/mol
LogP1.71
Rot. Bonds2

About 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

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 (PubChem CID 140764640) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID140764640
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name4-[(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
SMILESCN1C(=O)[C@@H](C2c3c(C(N)=O)nnn3CCC2C(F)(F)F)COc2ccccc21
InChIInChI=1S/C18H18F3N5O3/c1-25-11-4-2-3-5-12(11)29-8-9(17(25)28)13-10(18(19,20)21)6-7-26-15(13)14(16(22)27)23-24-26/h2-5,9-10,13H,6-8H2,1H3,(H2,22,27)/t9-,10?,13?/m1/s1
InChIKeyAROGVKDOUIMWAJ-TTXORMCVSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide
CID 140764715
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
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
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
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;5-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 145407982
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide
CID 175130025
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
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 130316983
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;2-methylpropane;4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 145225301
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
2-(cyclopentylmethyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]azetidine-1-carboxamide
CID 167938631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](C2c3c(C(N)=O)nnn3CCC2C(F)(F)F)COc2ccccc21.
What is the InChIKey of 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?
The InChIKey is AROGVKDOUIMWAJ-TTXORMCVSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-25-11-4-2-3-5-12(11)29-8-9(17(25)28)13-10(18(19,20)21)6-7-26-15(13)14(16(22)27)23-24-26/h2-5,9-10,13H,6-8H2,1H3,(H2,22,27)/t9-,10?,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140764640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).