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

C24H27ClN6O — CID 137485087

IUPAC8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccnc2)C3)C1
InChIInChI=1S/C24H27ClN6O/c1-32-8-7-29-13-17-9-19(25)4-5-21(17)31-22(14-29)27-28-23(31)18-10-24(11-18)15-30(16-24)20-3-2-6-26-12-20/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3
InChIKeyGSVCTKKNHNRSAS-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.66
Rot. Bonds5

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

8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485087) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485087
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccnc2)C3)C1
InChIInChI=1S/C24H27ClN6O/c1-32-8-7-29-13-17-9-19(25)4-5-21(17)31-22(14-29)27-28-23(31)18-10-24(11-18)15-30(16-24)20-3-2-6-26-12-20/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3
InChIKeyGSVCTKKNHNRSAS-UHFFFAOYSA-N
XLogP3.66
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-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-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485087) is 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COCCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cccnc2)C3)C1.
What is the InChIKey of 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GSVCTKKNHNRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-32-8-7-29-13-17-9-19(25)4-5-21(17)31-22(14-29)27-28-23(31)18-10-24(11-18)15-30(16-24)20-3-2-6-26-12-20/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3.
What are the key properties of 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 450.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(2-methoxyethyl)-1-(2-pyridin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).