8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide

C24H24ClFN8O — CID 154929229

IUPAC8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1
InChIInChI=1S/C24H24ClFN8O/c25-16-1-5-19-15(7-16)9-31(23(35)28-18-3-4-18)10-21-29-30-22(34(19)21)33-13-24(14-33)11-32(12-24)20-6-2-17(26)8-27-20/h1-2,5-8,18H,3-4,9-14H2,(H,28,35)
InChIKeyYBANALSZSMCRNE-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.97
Rot. Bonds3

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

8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 154929229) has the molecular formula C24H24ClFN8O and a molecular weight of 494.96 g/mol. Its IUPAC name is 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
PubChem CID154929229
Molecular FormulaC24H24ClFN8O
Molecular Weight494.96 g/mol
Exact Mass494.17
IUPAC Name8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1
InChIInChI=1S/C24H24ClFN8O/c25-16-1-5-19-15(7-16)9-31(23(35)28-18-3-4-18)10-21-29-30-22(34(19)21)33-13-24(14-33)11-32(12-24)20-6-2-17(26)8-27-20/h1-2,5-8,18H,3-4,9-14H2,(H,28,35)
InChIKeyYBANALSZSMCRNE-UHFFFAOYSA-N
XLogP2.97
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide with MolForge

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Related Compounds

1-[8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-methylpropan-1-one
CID 167390000
[8-chloro-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-[(2R)-2-fluorocyclopropyl]methanone
CID 137485267
8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389515
[6-(8-chloro-5-cyclopropyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-cyclopropylmethanone
CID 154934897
6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 154929274
8-chloro-5-cyclopropyl-1-[6-(5-fluoro-6-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389663
[(2S)-butan-2-yl] 8-chloro-1-(6-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 167389927
8-chloro-5-(2,2-difluorocyclopropyl)-1-[6-(5-fluoropyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389480
8-chloro-5-cyclopropyl-1-[6-(3-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389819
8-chloro-1-[6-(3,5-difluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[(3S)-oxolan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389418
methyl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485132
8-chloro-5-cyclopropyl-1-[6-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 167389363

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (CID 154929229) is 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is O=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1.
What is the InChIKey of 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is YBANALSZSMCRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8O/c25-16-1-5-19-15(7-16)9-31(23(35)28-18-3-4-18)10-21-29-30-22(34(19)21)33-13-24(14-33)11-32(12-24)20-6-2-17(26)8-27-20/h1-2,5-8,18H,3-4,9-14H2,(H,28,35).
What are the key properties of 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-cyclopropyl-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 154929229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).