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

C24H24ClF2N7O2 — CID 137485254

About 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

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 (PubChem CID 137485254) has the molecular formula C24H24ClF2N7O2 and a molecular weight of 515.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137485254
• Molecular Formula: C24H24ClF2N7O2
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: 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
• SMILES: O=C(OC(CF)CF)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1
• InChI: InChI=1S/C24H24ClF2N7O2/c25-17-1-2-19-15(5-17)11-32(23(35)36-18(8-26)9-27)12-21-30-31-22(34(19)21)16-6-24(7-16)13-33(14-24)20-10-28-3-4-29-20/h1-5,10,16,18H,6-9,11-14H2
• InChIKey: BDAPIQWDLZARCF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(OC(CF)CF)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2cnccn2)C3)C1.

What is the InChIKey of 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?

The InChIKey is BDAPIQWDLZARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7O2/c25-17-1-2-19-15(5-17)11-32(23(35)36-18(8-26)9-27)12-21-30-31-22(34(19)21)16-6-24(7-16)13-33(14-24)20-10-28-3-4-29-20/h1-5,10,16,18H,6-9,11-14H2.

What are the key properties of 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?

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 has a molecular weight of 515.95 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137485254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).