8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H26ClFN6O — CID 137484935

IUPAC8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C24H26ClFN6O/c1-33-7-6-30-12-16-8-18(25)2-4-20(16)32-22(13-30)28-29-23(32)17-9-24(10-17)14-31(15-24)21-5-3-19(26)11-27-21/h2-5,8,11,17H,6-7,9-10,12-15H2,1H3
InChIKeyZQNMUPHKKBPFDF-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.80
Rot. Bonds5

About 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137484935) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137484935
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C24H26ClFN6O/c1-33-7-6-30-12-16-8-18(25)2-4-20(16)32-22(13-30)28-29-23(32)17-9-24(10-17)14-31(15-24)21-5-3-19(26)11-27-21/h2-5,8,11,17H,6-7,9-10,12-15H2,1H3
InChIKeyZQNMUPHKKBPFDF-UHFFFAOYSA-N
XLogP3.80
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-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-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137484935) is 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1.
What is the InChIKey of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is ZQNMUPHKKBPFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-33-7-6-30-12-16-8-18(25)2-4-20(16)32-22(13-30)28-29-23(32)17-9-24(10-17)14-31(15-24)21-5-3-19(26)11-27-21/h2-5,8,11,17H,6-7,9-10,12-15H2,1H3.
What are the key properties of 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 468.96 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2-methoxyethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137484935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).