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

C22H22ClFN4O — CID 46233777

IUPAC8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)cc1
InChIInChI=1S/C22H22ClFN4O/c23-16-3-10-20-15(11-16)12-25-13-21-26-27-22(28(20)21)14-1-6-18(7-2-14)29-19-8-4-17(24)5-9-19/h3-5,8-11,14,18,25H,1-2,6-7,12-13H2
InChIKeyKRUMUHRNOBMTHX-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.77
Rot. Bonds3

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

8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46233777) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46233777
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)cc1
InChIInChI=1S/C22H22ClFN4O/c23-16-3-10-20-15(11-16)12-25-13-21-26-27-22(28(20)21)14-1-6-18(7-2-14)29-19-8-4-17(24)5-9-19/h3-5,8-11,14,18,25H,1-2,6-7,12-13H2
InChIKeyKRUMUHRNOBMTHX-UHFFFAOYSA-N
XLogP4.77
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46233777) is 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1ccc(OC2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)cc1.
What is the InChIKey of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KRUMUHRNOBMTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-16-3-10-20-15(11-16)12-25-13-21-26-27-22(28(20)21)14-1-6-18(7-2-14)29-19-8-4-17(24)5-9-19/h3-5,8-11,14,18,25H,1-2,6-7,12-13H2.
What are the key properties of 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 412.90 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(4-fluorophenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46233777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).