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

C25H24ClF3N6O — CID 137485143

IUPAC8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C25H24ClF3N6O/c26-17-3-6-19-15(8-17)11-33(18-4-5-18)12-21-31-32-22(35(19)21)16-9-24(10-16)13-34(14-24)23-20(2-1-7-30-23)36-25(27,28)29/h1-3,6-8,16,18H,4-5,9-14H2
InChIKeyLAINOYFELSPGFA-UHFFFAOYSA-N
MW516.96 g/mol
LogP5.08
Rot. Bonds4

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

8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485143) has the molecular formula C25H24ClF3N6O and a molecular weight of 516.96 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485143
Molecular FormulaC25H24ClF3N6O
Molecular Weight516.96 g/mol
Exact Mass516.17
IUPAC Name8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1
InChIInChI=1S/C25H24ClF3N6O/c26-17-3-6-19-15(8-17)11-33(18-4-5-18)12-21-31-32-22(35(19)21)16-9-24(10-16)13-34(14-24)23-20(2-1-7-30-23)36-25(27,28)29/h1-3,6-8,16,18H,4-5,9-14H2
InChIKeyLAINOYFELSPGFA-UHFFFAOYSA-N
XLogP5.08
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485143) is 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC3)C4)C2)C1.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is LAINOYFELSPGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O/c26-17-3-6-19-15(8-17)11-33(18-4-5-18)12-21-31-32-22(35(19)21)16-9-24(10-16)13-34(14-24)23-20(2-1-7-30-23)36-25(27,28)29/h1-3,6-8,16,18H,4-5,9-14H2.
What are the key properties of 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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 516.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-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 137485143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).