6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C22H17F4N5O — CID 58063517

IUPAC6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIInChI=1S/C22H17F4N5O/c1-14-11-15(9-10-27-14)5-6-16-12-31(29-28-16)20-8-7-17-18(23)3-2-4-19(17)30(21(20)32)13-22(24,25)26/h2-4,9-12,20H,7-8,13H2,1H3
InChIKeyOMEHGLWRYGXEEV-UHFFFAOYSA-N
MW443.40 g/mol
LogP3.60
Rot. Bonds2

About 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one

6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063517) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063517
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1
InChIInChI=1S/C22H17F4N5O/c1-14-11-15(9-10-27-14)5-6-16-12-31(29-28-16)20-8-7-17-18(23)3-2-4-19(17)30(21(20)32)13-22(24,25)26/h2-4,9-12,20H,7-8,13H2,1H3
InChIKeyOMEHGLWRYGXEEV-UHFFFAOYSA-N
XLogP3.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-(N-[2-[3,5-bis(trifluoromethyl)-2-pyridinyl]acetyl]-4-fluoroanilino)prop-1-ynyl]pyrazol-1-yl]propanamide
CID 168286360
CID 59472599
CID 59472599
CID 59472765
CID 59472765
(3S)-6-fluoro-3-[4-[2-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187801
4-(1-(2-fluoropyridin-3-yl)-5-methyl-1H-1,2,3-triazol-4-yl)-N-isopropyl-N-methylcyclohex-3-enecarboxamide
CID 44447971
6-fluoro-3-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122186849
N-methyl-2-(4-phenyltriazol-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 71917517
2-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)pyridine
CID 28309155
1-[(3-fluorophenyl)acetyl]-4-{[1-(2-methylphenyl)-1H-1,2,3-triazol-5-yl]methyl}piperazine
CID 71791886
8-[1-[2-[benzyl-[2-(methylamino)acetyl]amino]ethyl]triazol-4-yl]-N-(2-pyridin-3-ylethyl)octanamide
CID 127036592
6-fluoro-3-[4-[4-(quinolin-6-ylamino)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 46841728
6-fluoro-3-[4-(5-pyridin-3-ylthiophen-2-yl)triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 46841870

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063517) is 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cc(C#Cc2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccn1.
What is the InChIKey of 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is OMEHGLWRYGXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-14-11-15(9-10-27-14)5-6-16-12-31(29-28-16)20-8-7-17-18(23)3-2-4-19(17)30(21(20)32)13-22(24,25)26/h2-4,9-12,20H,7-8,13H2,1H3.
What are the key properties of 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 443.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).