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

C23H25ClFN5O — CID 46235976

IUPAC8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1
InChIInChI=1S/C23H25ClFN5O/c1-2-29-13-16-12-17(24)7-10-20(16)30-21(14-29)27-28-22(30)15-5-8-18(9-6-15)31-23-19(25)4-3-11-26-23/h3-4,7,10-12,15,18H,2,5-6,8-9,13-14H2,1H3
InChIKeyKRYACCQTZJMCTP-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.90
Rot. Bonds4

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

8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46235976) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46235976
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1
InChIInChI=1S/C23H25ClFN5O/c1-2-29-13-16-12-17(24)7-10-20(16)30-21(14-29)27-28-22(30)15-5-8-18(9-6-15)31-23-19(25)4-3-11-26-23/h3-4,7,10-12,15,18H,2,5-6,8-9,13-14H2,1H3
InChIKeyKRYACCQTZJMCTP-UHFFFAOYSA-N
XLogP4.90
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46235976) is 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ncccc3F)CC2)C1.
What is the InChIKey of 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is KRYACCQTZJMCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-2-29-13-16-12-17(24)7-10-20(16)30-21(14-29)27-28-22(30)15-5-8-18(9-6-15)31-23-19(25)4-3-11-26-23/h3-4,7,10-12,15,18H,2,5-6,8-9,13-14H2,1H3.
What are the key properties of 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 441.94 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-ethyl-1-[4-[(3-fluoro-2-pyridinyl)oxy]cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).