propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C25H27ClFN7O2 — CID 137485179

About propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 137485179) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 g/mol. Its IUPAC name is propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 137485179
• Molecular Formula: C25H27ClFN7O2
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.19
• IUPAC Name: propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
• SMILES: CC(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ncc(F)cn3)C4)nnc2C1C
• InChI: InChI=1S/C25H27ClFN7O2/c1-14(2)36-24(35)33-11-16-6-18(26)4-5-20(16)34-21(15(33)3)30-31-22(34)17-7-25(8-17)12-32(13-25)23-28-9-19(27)10-29-23/h4-6,9-10,14-15,17H,7-8,11-13H2,1-3H3
• InChIKey: GITQPBBXJTXPDE-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 137485179) is propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(C3CC4(C3)CN(c3ncc(F)cn3)C4)nnc2C1C.

What is the InChIKey of propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

The InChIKey is GITQPBBXJTXPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-14(2)36-24(35)33-11-16-6-18(26)4-5-20(16)34-21(15(33)3)30-31-22(34)17-7-25(8-17)12-32(13-25)23-28-9-19(27)10-29-23/h4-6,9-10,14-15,17H,7-8,11-13H2,1-3H3.

What are the key properties of propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?

propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 511.99 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 8-chloro-1-[2-(5-fluoropyrimidin-2-yl)-2-azaspiro[3.3]heptan-6-yl]-4-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 137485179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).