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

C22H23ClFN5O — CID 46235975

IUPAC8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1
InChIInChI=1S/C22H23ClFN5O/c1-28-12-15-11-16(23)6-9-19(15)29-20(13-28)26-27-21(29)14-4-7-17(8-5-14)30-22-18(24)3-2-10-25-22/h2-3,6,9-11,14,17H,4-5,7-8,12-13H2,1H3
InChIKeyVTAVUPPVVGZLMV-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.51
Rot. Bonds3

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

8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46235975) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46235975
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1
InChIInChI=1S/C22H23ClFN5O/c1-28-12-15-11-16(23)6-9-19(15)29-20(13-28)26-27-21(29)14-4-7-17(8-5-14)30-22-18(24)3-2-10-25-22/h2-3,6,9-11,14,17H,4-5,7-8,12-13H2,1H3
InChIKeyVTAVUPPVVGZLMV-UHFFFAOYSA-N
XLogP4.51
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-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-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46235975) is 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]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-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VTAVUPPVVGZLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-28-12-15-11-16(23)6-9-19(15)29-20(13-28)26-27-21(29)14-4-7-17(8-5-14)30-22-18(24)3-2-10-25-22/h2-3,6,9-11,14,17H,4-5,7-8,12-13H2,1H3.
What are the key properties of 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 427.91 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).