1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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

C24H28ClN5O2 — CID 137485043

About 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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

1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 (PubChem CID 137485043) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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.

Molecular Properties

• Compound Name: 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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
• PubChem CID: 137485043
• Molecular Formula: C24H28ClN5O2
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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
• SMILES: CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(C(=O)C2CCC2)C3)C1
• InChI: InChI=1S/C24H28ClN5O2/c1-2-21(31)28-11-16-8-18(25)6-7-19(16)30-20(12-28)26-27-22(30)17-9-24(10-17)13-29(14-24)23(32)15-4-3-5-15/h6-8,15,17H,2-5,9-14H2,1H3
• InChIKey: CPZDABLAFTYCFN-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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?

The IUPAC name of 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 137485043) is 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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.

What is the SMILES notation for 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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?

The canonical SMILES for 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 is CCC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(C(=O)C2CCC2)C3)C1.

What is the InChIKey of 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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?

The InChIKey is CPZDABLAFTYCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-2-21(31)28-11-16-8-18(25)6-7-19(16)30-20(12-28)26-27-22(30)17-9-24(10-17)13-29(14-24)23(32)15-4-3-5-15/h6-8,15,17H,2-5,9-14H2,1H3.

What are the key properties of 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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?

1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 has a molecular weight of 453.97 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-[2-(cyclobutanecarbonyl)-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 is sourced from PubChem (CID 137485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).