1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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

C25H27ClN6O — CID 137485103

About 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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 137485103) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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: 137485103
• Molecular Formula: C25H27ClN6O
• Molecular Weight: 462.99 g/mol
• Exact Mass: 462.19
• IUPAC Name: 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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(c2cccc(C)n2)C3)C1
• InChI: InChI=1S/C25H27ClN6O/c1-3-23(33)30-12-17-9-19(26)7-8-20(17)32-22(13-30)28-29-24(32)18-10-25(11-18)14-31(15-25)21-6-4-5-16(2)27-21/h4-9,18H,3,10-15H2,1-2H3
• InChIKey: FCRFOAHVKGTARH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.99
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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 137485103) is 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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(c2cccc(C)n2)C3)C1.

What is the InChIKey of 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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 FCRFOAHVKGTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-3-23(33)30-12-17-9-19(26)7-8-20(17)32-22(13-30)28-29-24(32)18-10-25(11-18)14-31(15-25)21-6-4-5-16(2)27-21/h4-9,18H,3,10-15H2,1-2H3.

What are the key properties of 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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 462.99 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-chloro-1-[2-(6-methyl-2-pyridinyl)-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 137485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).