[(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

C25H26ClFN6O2 — CID 137485119

About [(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

[(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 (PubChem CID 137485119) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 137485119
• Molecular Formula: C25H26ClFN6O2
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.18
• IUPAC Name: [(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
• SMILES: C[C@H](CF)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccccn2)C3)C1
• InChI: InChI=1S/C25H26ClFN6O2/c1-16(11-27)35-24(34)31-12-17-8-19(26)5-6-20(17)33-22(13-31)29-30-23(33)18-9-25(10-18)14-32(15-25)21-4-2-3-7-28-21/h2-8,16,18H,9-15H2,1H3/t16-/m1/s1
• InChIKey: KVQONJLRAYEUQG-MRXNPFEDSA-N
• XLogP: 4.51
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H](CF)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccccn2)C3)C1.

What is the InChIKey of [(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?

The InChIKey is KVQONJLRAYEUQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-16(11-27)35-24(34)31-12-17-8-19(26)5-6-20(17)33-22(13-31)29-30-23(33)18-9-25(10-18)14-32(15-25)21-4-2-3-7-28-21/h2-8,16,18H,9-15H2,1H3/t16-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 496.97 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 137485119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).