8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

C22H24ClFN4O — CID 67421642

IUPAC8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCl.Fc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C22H23FN4O.ClH/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2;1H
InChIKeyWCFDSCNQXKBMON-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.54
Rot. Bonds3

About 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride

8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (PubChem CID 67421642) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.

Molecular Properties

Compound Name8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
PubChem CID67421642
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
SMILESCl.Fc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2
InChIInChI=1S/C22H23FN4O.ClH/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2;1H
InChIKeyWCFDSCNQXKBMON-UHFFFAOYSA-N
XLogP4.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The IUPAC name of 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride (CID 67421642) is 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride.
What is the SMILES notation for 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The canonical SMILES for 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is Cl.Fc1ccc2c(c1)CNCc1nnc(C3CCC(Oc4ccccc4)CC3)n1-2.
What is the InChIKey of 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
The InChIKey is WCFDSCNQXKBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.ClH/c23-17-8-11-20-16(12-17)13-24-14-21-25-26-22(27(20)21)15-6-9-19(10-7-15)28-18-4-2-1-3-5-18;/h1-5,8,11-12,15,19,24H,6-7,9-10,13-14H2;1H.
What are the key properties of 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride?
8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride has a molecular weight of 414.91 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-(4-phenoxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride is sourced from PubChem (CID 67421642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).