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

C23H21ClF2N6O — CID 137485130

IUPAC1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccccn2)C3)C1
InChIInChI=1S/C23H21ClF2N6O/c24-16-4-5-17-14(7-16)10-30(22(33)20(25)26)11-19-28-29-21(32(17)19)15-8-23(9-15)12-31(13-23)18-3-1-2-6-27-18/h1-7,15,20H,8-13H2
InChIKeyOHFBEKWPXQKKII-UHFFFAOYSA-N
MW470.91 g/mol
LogP3.81
Rot. Bonds3

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

1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone (PubChem CID 137485130) has the molecular formula C23H21ClF2N6O and a molecular weight of 470.91 g/mol. Its IUPAC name is 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
PubChem CID137485130
Molecular FormulaC23H21ClF2N6O
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccccn2)C3)C1
InChIInChI=1S/C23H21ClF2N6O/c24-16-4-5-17-14(7-16)10-30(22(33)20(25)26)11-19-28-29-21(32(17)19)15-8-23(9-15)12-31(13-23)18-3-1-2-6-27-18/h1-7,15,20H,8-13H2
InChIKeyOHFBEKWPXQKKII-UHFFFAOYSA-N
XLogP3.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

[(2R)-1-fluoropropan-2-yl] 8-chloro-1-(2-pyridin-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 137485119
8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137357485
1-[8-chloro-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
CID 137485052
methyl 8-chloro-1-(2-pyridazin-3-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137484995
1,3-difluoropropan-2-yl 8-chloro-1-(2-pyrazin-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 137485254
[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
1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]propan-1-one
CID 137485103
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-ethyl-1-(2-pyrazin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137484932
1-[8-chloro-1-[2-(cyclopropanecarbonyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2-fluoroethanone
CID 137485183
8-chloro-1-[2-(4-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-5-(2,2,2-trifluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 137485610
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone (CID 137485130) is 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone is O=C(C(F)F)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccccn2)C3)C1.
What is the InChIKey of 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone?
The InChIKey is OHFBEKWPXQKKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6O/c24-16-4-5-17-14(7-16)10-30(22(33)20(25)26)11-19-28-29-21(32(17)19)15-8-23(9-15)12-31(13-23)18-3-1-2-6-27-18/h1-7,15,20H,8-13H2.
What are the key properties of 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone?
1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone has a molecular weight of 470.91 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(2-pyridin-2-yl-2-azaspiro[3.3]heptan-6-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-2,2-difluoroethanone is sourced from PubChem (CID 137485130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).