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

C22H23ClFN5O — CID 46236145

IUPAC8-chloro-1-[4-[(5-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(Oc3ccc(F)cn3)CC2)C1
InChIInChI=1S/C22H23ClFN5O/c1-28-12-15-10-16(23)4-8-19(15)29-20(13-28)26-27-22(29)14-2-6-18(7-3-14)30-21-9-5-17(24)11-25-21/h4-5,8-11,14,18H,2-3,6-7,12-13H2,1H3
InChIKeyRNJSBWIBVSXJBF-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.51
Rot. Bonds3

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

8-chloro-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46236145) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 8-chloro-1-[4-[(5-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-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46236145
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name8-chloro-1-[4-[(5-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(Oc3ccc(F)cn3)CC2)C1
InChIInChI=1S/C22H23ClFN5O/c1-28-12-15-10-16(23)4-8-19(15)29-20(13-28)26-27-22(29)14-2-6-18(7-3-14)30-21-9-5-17(24)11-25-21/h4-5,8-11,14,18H,2-3,6-7,12-13H2,1H3
InChIKeyRNJSBWIBVSXJBF-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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-[(5-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-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46236145) is 8-chloro-1-[4-[(5-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-[(5-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-[(5-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(Oc3ccc(F)cn3)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is RNJSBWIBVSXJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-28-12-15-10-16(23)4-8-19(15)29-20(13-28)26-27-22(29)14-2-6-18(7-3-14)30-21-9-5-17(24)11-25-21/h4-5,8-11,14,18H,2-3,6-7,12-13H2,1H3.
What are the key properties of 8-chloro-1-[4-[(5-fluoro-2-pyridinyl)oxy]cyclohexyl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-[(5-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-[(5-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 46236145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).