8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H24ClFN4O — CID 46234586

IUPAC8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H24ClFN4O/c1-28-13-16-12-17(24)4-11-21(16)29-22(14-28)26-27-23(29)15-2-7-19(8-3-15)30-20-9-5-18(25)6-10-20/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3
InChIKeyTUUTUWITTXYIBR-UHFFFAOYSA-N
MW426.92 g/mol
LogP5.11
Rot. Bonds3

About 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46234586) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46234586
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H24ClFN4O/c1-28-13-16-12-17(24)4-11-21(16)29-22(14-28)26-27-23(29)15-2-7-19(8-3-15)30-20-9-5-18(25)6-10-20/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3
InChIKeyTUUTUWITTXYIBR-UHFFFAOYSA-N
XLogP5.11
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46234586) is 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-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-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc(F)cc3)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is TUUTUWITTXYIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-28-13-16-12-17(24)4-11-21(16)29-22(14-28)26-27-23(29)15-2-7-19(8-3-15)30-20-9-5-18(25)6-10-20/h4-6,9-12,15,19H,2-3,7-8,13-14H2,1H3.
What are the key properties of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 426.92 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46234586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).