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

C22H18F4N8O — CID 122187803

IUPAC6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIInChI=1S/C22H18F4N8O/c1-13-9-32(12-29-13)21-27-7-14(8-28-21)17-10-34(31-30-17)19-6-5-15-16(23)3-2-4-18(15)33(20(19)35)11-22(24,25)26/h2-4,7-10,12,19H,5-6,11H2,1H3
InChIKeyGCWKPLVSTRZKQS-UHFFFAOYSA-N
MW486.43 g/mol
LogP3.45
Rot. Bonds4

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

6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 122187803) has the molecular formula C22H18F4N8O and a molecular weight of 486.43 g/mol. Its IUPAC name is 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID122187803
Molecular FormulaC22H18F4N8O
Molecular Weight486.43 g/mol
Exact Mass486.15
IUPAC Name6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1
InChIInChI=1S/C22H18F4N8O/c1-13-9-32(12-29-13)21-27-7-14(8-28-21)17-10-34(31-30-17)19-6-5-15-16(23)3-2-4-18(15)33(20(19)35)11-22(24,25)26/h2-4,7-10,12,19H,5-6,11H2,1H3
InChIKeyGCWKPLVSTRZKQS-UHFFFAOYSA-N
XLogP3.45
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]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-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 122187803) is 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]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-(4-methylimidazol-1-yl)pyrimidin-5-yl]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-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ncc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)cn2)cn1.
What is the InChIKey of 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is GCWKPLVSTRZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N8O/c1-13-9-32(12-29-13)21-27-7-14(8-28-21)17-10-34(31-30-17)19-6-5-15-16(23)3-2-4-18(15)33(20(19)35)11-22(24,25)26/h2-4,7-10,12,19H,5-6,11H2,1H3.
What are the key properties of 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 486.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[2-(4-methylimidazol-1-yl)pyrimidin-5-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 122187803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).