8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H25ClN4O — CID 46213539

IUPAC8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C24H25ClN4O/c1-28-13-18-12-19(25)6-7-21(18)29-22(14-28)26-27-23(29)16-8-10-24(11-9-16)20-5-3-2-4-17(20)15-30-24/h2-7,12,16H,8-11,13-15H2,1H3
InChIKeyIWGVYAXRIXYRGP-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.95
Rot. Bonds1

About 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46213539) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46213539
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC3(CC2)OCc2ccccc23)C1
InChIInChI=1S/C24H25ClN4O/c1-28-13-18-12-19(25)6-7-21(18)29-22(14-28)26-27-23(29)16-8-10-24(11-9-16)20-5-3-2-4-17(20)15-30-24/h2-7,12,16H,8-11,13-15H2,1H3
InChIKeyIWGVYAXRIXYRGP-UHFFFAOYSA-N
XLogP4.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46213539) is 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC3(CC2)OCc2ccccc23)C1.
What is the InChIKey of 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is IWGVYAXRIXYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-28-13-18-12-19(25)6-7-21(18)29-22(14-28)26-27-23(29)16-8-10-24(11-9-16)20-5-3-2-4-17(20)15-30-24/h2-7,12,16H,8-11,13-15H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 420.94 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46213539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).