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

C22H20F4N8O — CID 58063512

IUPAC6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCn1cc(-c2cnc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)n2C)cn1
InChIInChI=1S/C22H20F4N8O/c1-31-10-13(8-28-31)19-9-27-20(32(19)2)16-11-34(30-29-16)18-7-6-14-15(23)4-3-5-17(14)33(21(18)35)12-22(24,25)26/h3-5,8-11,18H,6-7,12H2,1-2H3
InChIKeyJKVKVXUMJLQUDY-UHFFFAOYSA-N
MW488.45 g/mol
LogP3.30
Rot. Bonds4

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

6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 58063512) has the molecular formula C22H20F4N8O and a molecular weight of 488.45 g/mol. Its IUPAC name is 6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID58063512
Molecular FormulaC22H20F4N8O
Molecular Weight488.45 g/mol
Exact Mass488.17
IUPAC Name6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCn1cc(-c2cnc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)n2C)cn1
InChIInChI=1S/C22H20F4N8O/c1-31-10-13(8-28-31)19-9-27-20(32(19)2)16-11-34(30-29-16)18-7-6-14-15(23)4-3-5-17(14)33(21(18)35)12-22(24,25)26/h3-5,8-11,18H,6-7,12H2,1-2H3
InChIKeyJKVKVXUMJLQUDY-UHFFFAOYSA-N
XLogP3.30
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 53.30
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-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-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-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 58063512) is 6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-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-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-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-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cn1cc(-c2cnc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)n2C)cn1.
What is the InChIKey of 6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is JKVKVXUMJLQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N8O/c1-31-10-13(8-28-31)19-9-27-20(32(19)2)16-11-34(30-29-16)18-7-6-14-15(23)4-3-5-17(14)33(21(18)35)12-22(24,25)26/h3-5,8-11,18H,6-7,12H2,1-2H3.
What are the key properties of 6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-fluoro-3-[4-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 488.45 g/mol, XLogP of 3.30, 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-[1-methyl-5-(1-methylpyrazol-4-yl)imidazol-2-yl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 58063512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).