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

C24H20ClF3N6O — CID 59472643

IUPAC3-[4-[3-chloro-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(C4CCc5ccccc5N(CC(F)(F)F)C4=O)nn3)cc2Cl)cn1
InChIInChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)21-8-7-17(10-18(21)25)19-12-34(31-30-19)22-9-6-16-4-2-3-5-20(16)33(23(22)35)13-24(26,27)28/h2-5,7-8,10-12,14,22H,6,9,13H2,1H3
InChIKeyZJQDWNFMMPDCQW-UHFFFAOYSA-N
MW500.91 g/mol
LogP5.18
Rot. Bonds4

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

3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 59472643) has the molecular formula C24H20ClF3N6O and a molecular weight of 500.91 g/mol. Its IUPAC name is 3-[4-[3-chloro-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 Name3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID59472643
Molecular FormulaC24H20ClF3N6O
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name3-[4-[3-chloro-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(C4CCc5ccccc5N(CC(F)(F)F)C4=O)nn3)cc2Cl)cn1
InChIInChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)21-8-7-17(10-18(21)25)19-12-34(31-30-19)22-9-6-16-4-2-3-5-20(16)33(23(22)35)13-24(26,27)28/h2-5,7-8,10-12,14,22H,6,9,13H2,1H3
InChIKeyZJQDWNFMMPDCQW-UHFFFAOYSA-N
XLogP5.18
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-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 3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 59472643) is 3-[4-[3-chloro-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 3-[4-[3-chloro-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 3-[4-[3-chloro-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(C4CCc5ccccc5N(CC(F)(F)F)C4=O)nn3)cc2Cl)cn1.
What is the InChIKey of 3-[4-[3-chloro-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 ZJQDWNFMMPDCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O/c1-15-11-32(14-29-15)21-8-7-17(10-18(21)25)19-12-34(31-30-19)22-9-6-16-4-2-3-5-20(16)33(23(22)35)13-24(26,27)28/h2-5,7-8,10-12,14,22H,6,9,13H2,1H3.
What are the key properties of 3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-[3-chloro-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 500.91 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-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 59472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).