1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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

C24H25ClF2N8O2 — CID 167389997

About 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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

1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 (PubChem CID 167389997) has the molecular formula C24H25ClF2N8O2 and a molecular weight of 530.97 g/mol. Its IUPAC name is 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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.

Molecular Properties

• Compound Name: 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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
• PubChem CID: 167389997
• Molecular Formula: C24H25ClF2N8O2
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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
• SMILES: CC1c2nnc(N3CC4(CN(c5cnccn5)C4)C3)n2-c2ccc(Cl)cc2CN1C(=O)OC(CF)CF
• InChI: InChI=1S/C24H25ClF2N8O2/c1-15-21-30-31-22(33-13-24(14-33)11-32(12-24)20-9-28-4-5-29-20)35(21)19-3-2-17(25)6-16(19)10-34(15)23(36)37-18(7-26)8-27/h2-6,9,15,18H,7-8,10-14H2,1H3
• InChIKey: RHPVVQXNXXTASA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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?

The IUPAC name of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 167389997) is 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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.

What is the SMILES notation for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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?

The canonical SMILES for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 is CC1c2nnc(N3CC4(CN(c5cnccn5)C4)C3)n2-c2ccc(Cl)cc2CN1C(=O)OC(CF)CF.

What is the InChIKey of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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?

The InChIKey is RHPVVQXNXXTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N8O2/c1-15-21-30-31-22(33-13-24(14-33)11-32(12-24)20-9-28-4-5-29-20)35(21)19-3-2-17(25)6-16(19)10-34(15)23(36)37-18(7-26)8-27/h2-6,9,15,18H,7-8,10-14H2,1H3.

What are the key properties of 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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?

1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 has a molecular weight of 530.97 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoropropan-2-yl 8-chloro-4-methyl-1-(6-pyrazin-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 is sourced from PubChem (CID 167389997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).