8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H22ClFN4 — CID 58465548

IUPAC8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H22ClFN4/c1-28-13-18-12-19(24)8-11-21(18)29-22(14-28)26-27-23(29)17-4-2-15(3-5-17)16-6-9-20(25)10-7-16/h2,6-12,17H,3-5,13-14H2,1H3
InChIKeySWUSHKFEFZBDOZ-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.36
Rot. Bonds2

About 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 58465548) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID58465548
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC Name8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H22ClFN4/c1-28-13-18-12-19(24)8-11-21(18)29-22(14-28)26-27-23(29)17-4-2-15(3-5-17)16-6-9-20(25)10-7-16/h2,6-12,17H,3-5,13-14H2,1H3
InChIKeySWUSHKFEFZBDOZ-UHFFFAOYSA-N
XLogP5.36
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 58465548) is 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is SWUSHKFEFZBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4/c1-28-13-18-12-19(24)8-11-21(18)29-22(14-28)26-27-23(29)17-4-2-15(3-5-17)16-6-9-20(25)10-7-16/h2,6-12,17H,3-5,13-14H2,1H3.
What are the key properties of 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 408.91 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(4-fluorophenyl)cyclohex-3-en-1-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 58465548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).