8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H22ClFN4O — CID 58465563

IUPAC8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(F)cc1C1=CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1
InChIInChI=1S/C23H22ClFN4O/c1-30-21-9-7-18(25)11-19(21)14-2-4-15(5-3-14)23-28-27-22-13-26-12-16-10-17(24)6-8-20(16)29(22)23/h2,6-11,15,26H,3-5,12-13H2,1H3
InChIKeyJBKNMILSWSLZHG-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.02
Rot. Bonds3

About 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 58465563) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID58465563
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(F)cc1C1=CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1
InChIInChI=1S/C23H22ClFN4O/c1-30-21-9-7-18(25)11-19(21)14-2-4-15(5-3-14)23-28-27-22-13-26-12-16-10-17(24)6-8-20(16)29(22)23/h2,6-11,15,26H,3-5,12-13H2,1H3
InChIKeyJBKNMILSWSLZHG-UHFFFAOYSA-N
XLogP5.02
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.02
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-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 58465563) is 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1ccc(F)cc1C1=CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1.
What is the InChIKey of 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is JBKNMILSWSLZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c1-30-21-9-7-18(25)11-19(21)14-2-4-15(5-3-14)23-28-27-22-13-26-12-16-10-17(24)6-8-20(16)29(22)23/h2,6-11,15,26H,3-5,12-13H2,1H3.
What are the key properties of 8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[4-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 424.91 g/mol, XLogP of 5.02, 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-(5-fluoro-2-methoxyphenyl)cyclohex-3-en-1-yl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 58465563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).