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

C24H20BrF3N6O — CID 59472454

IUPAC6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5c(Br)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIInChI=1S/C24H20BrF3N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3
InChIKeyLOQKIQCDKLPWHU-UHFFFAOYSA-N
MW545.36 g/mol
LogP5.28
Rot. Bonds4

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

6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472454) has the molecular formula C24H20BrF3N6O and a molecular weight of 545.36 g/mol. Its IUPAC name is 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472454
Molecular FormulaC24H20BrF3N6O
Molecular Weight545.36 g/mol
Exact Mass544.08
IUPAC Name6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCc1cn(-c2ccc(-c3cn(C4CCc5c(Br)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1
InChIInChI=1S/C24H20BrF3N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3
InChIKeyLOQKIQCDKLPWHU-UHFFFAOYSA-N
XLogP5.28
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472454) is 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is Cc1cn(-c2ccc(-c3cn(C4CCc5c(Br)cccc5N(CC(F)(F)F)C4=O)nn3)cc2)cn1.
What is the InChIKey of 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LOQKIQCDKLPWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3.
What are the key properties of 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 545.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 59472454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).