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

C23H25ClN6O — CID 137484922

IUPAC8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)nc1
InChIInChI=1S/C23H25ClN6O/c1-28-11-15-7-17(24)3-5-19(15)30-21(12-28)26-27-22(30)16-8-23(9-16)13-29(14-23)20-6-4-18(31-2)10-25-20/h3-7,10,16H,8-9,11-14H2,1-2H3
InChIKeyTWTZVDHKFXITLL-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.65
Rot. Bonds3

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

8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137484922) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137484922
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)nc1
InChIInChI=1S/C23H25ClN6O/c1-28-11-15-7-17(24)3-5-19(15)30-21(12-28)26-27-22(30)16-8-23(9-16)13-29(14-23)20-6-4-18(31-2)10-25-20/h3-7,10,16H,8-9,11-14H2,1-2H3
InChIKeyTWTZVDHKFXITLL-UHFFFAOYSA-N
XLogP3.65
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-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-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137484922) is 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1ccc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C)C5)C3)C2)nc1.
What is the InChIKey of 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is TWTZVDHKFXITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-28-11-15-7-17(24)3-5-19(15)30-21(12-28)26-27-22(30)16-8-23(9-16)13-29(14-23)20-6-4-18(31-2)10-25-20/h3-7,10,16H,8-9,11-14H2,1-2H3.
What are the key properties of 8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-(5-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 436.95 g/mol, XLogP of 3.65, 3 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-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137484922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).