8-chloro-1-[2-(3-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 137485086

IUPAC8-chloro-1-[2-(3-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(c2ncccc2F)C3)C1
InChIInChI=1S/C24H26ClFN6O/c1-33-8-7-30-12-16-9-18(25)4-5-20(16)32-21(13-30)28-29-22(32)17-10-24(11-17)14-31(15-24)23-19(26)3-2-6-27-23/h2-6,9,17H,7-8,10-15H2,1H3
InChIKeyVCSXNLYFOJXURW-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.80
Rot. Bonds5

About 8-chloro-1-[2-(3-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-(3-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 137485086) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 8-chloro-1-[2-(3-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-(3-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 CID137485086
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name8-chloro-1-[2-(3-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(c2ncccc2F)C3)C1
InChIInChI=1S/C24H26ClFN6O/c1-33-8-7-30-12-16-9-18(25)4-5-20(16)32-21(13-30)28-29-22(32)17-10-24(11-17)14-31(15-24)23-19(26)3-2-6-27-23/h2-6,9,17H,7-8,10-15H2,1H3
InChIKeyVCSXNLYFOJXURW-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-(3-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

Related Compounds

PF-184563
CID 11237434
8-Chloro-1-(3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl)-4H,6H-2,3,5,10b-tetraaza-benzo[e]azulene-5-sulphonic acid dimethylamide
CID 9935206
1-[8-Chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethanone
CID 10345610
8-Chloro-5-methanesulfonyl-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro-4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 10456892
8-Chloro-1-(3,4,5,6-tetrahydro-2h-[1,2']bipyridinyl-4-yl)-5,6-dihydro4h-2,3,5,10b-tetraaza-benzo[e]azulene
CID 11326488
Methyl 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 56672570
8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162660856
8-Chloro-5-methyl-1-(4-pyrimidin-2-ylcyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 53493337
US11186577, Cmpd. No. 246
CID 137357384
US11186577, Cmpd. No. 259
CID 137357426
US11186577, Cmpd. No. 142A
CID 137357498
US11186577, Cmpd. No. 200
CID 137357511

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-(3-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-(3-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 137485086) is 8-chloro-1-[2-(3-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-(3-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-(3-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(c2ncccc2F)C3)C1.
What is the InChIKey of 8-chloro-1-[2-(3-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 VCSXNLYFOJXURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-33-8-7-30-12-16-9-18(25)4-5-20(16)32-21(13-30)28-29-22(32)17-10-24(11-17)14-31(15-24)23-19(26)3-2-6-27-23/h2-6,9,17H,7-8,10-15H2,1H3.
What are the key properties of 8-chloro-1-[2-(3-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-(3-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-(3-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 137485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).