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

C22H22ClFN6 — CID 137484982

IUPAC8-chloro-1-[2-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cncc(F)c2)C3)C1
InChIInChI=1S/C22H22ClFN6/c1-28-10-14-4-16(23)2-3-19(14)30-20(11-28)26-27-21(30)15-6-22(7-15)12-29(13-22)18-5-17(24)8-25-9-18/h2-5,8-9,15H,6-7,10-13H2,1H3
InChIKeyMQSLWEIYIUSHMP-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.78
Rot. Bonds2

About 8-chloro-1-[2-(5-fluoro-3-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-fluoro-3-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 137484982) has the molecular formula C22H22ClFN6 and a molecular weight of 424.91 g/mol. Its IUPAC name is 8-chloro-1-[2-(5-fluoro-3-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-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137484982
Molecular FormulaC22H22ClFN6
Molecular Weight424.91 g/mol
Exact Mass424.16
IUPAC Name8-chloro-1-[2-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cncc(F)c2)C3)C1
InChIInChI=1S/C22H22ClFN6/c1-28-10-14-4-16(23)2-3-19(14)30-20(11-28)26-27-21(30)15-6-22(7-15)12-29(13-22)18-5-17(24)8-25-9-18/h2-5,8-9,15H,6-7,10-13H2,1H3
InChIKeyMQSLWEIYIUSHMP-UHFFFAOYSA-N
XLogP3.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-1-[2-(5-fluoro-3-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-fluoro-3-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-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137484982) is 8-chloro-1-[2-(5-fluoro-3-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-fluoro-3-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-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cncc(F)c2)C3)C1.
What is the InChIKey of 8-chloro-1-[2-(5-fluoro-3-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 MQSLWEIYIUSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6/c1-28-10-14-4-16(23)2-3-19(14)30-20(11-28)26-27-21(30)15-6-22(7-15)12-29(13-22)18-5-17(24)8-25-9-18/h2-5,8-9,15H,6-7,10-13H2,1H3.
What are the key properties of 8-chloro-1-[2-(5-fluoro-3-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-fluoro-3-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 424.91 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-(5-fluoro-3-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 137484982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).