2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

C26H29ClFN7O2 — CID 137486450

About 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide

2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (PubChem CID 137486450) has the molecular formula C26H29ClFN7O2 and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
• PubChem CID: 137486450
• Molecular Formula: C26H29ClFN7O2
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide
• SMILES: COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(=O)N(C)C)C4)C2)C1
• InChI: InChI=1S/C26H29ClFN7O2/c1-32(2)23(36)13-33-11-16-6-18(27)4-5-20(16)35-22(12-33)30-31-24(35)17-8-26(9-17)14-34(15-26)25-21(37-3)7-19(28)10-29-25/h4-7,10,17H,8-9,11-15H2,1-3H3
• InChIKey: UTISUQUSDTXKDF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 79.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide (CID 137486450) is 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is COc1cc(F)cnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(=O)N(C)C)C4)C2)C1.

What is the InChIKey of 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

The InChIKey is UTISUQUSDTXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O2/c1-32(2)23(36)13-33-11-16-6-18(27)4-5-20(16)35-22(12-33)30-31-24(35)17-8-26(9-17)14-34(15-26)25-21(37-3)7-19(28)10-29-25/h4-7,10,17H,8-9,11-15H2,1-3H3.

What are the key properties of 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide?

2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide has a molecular weight of 526.02 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-chloro-1-[2-(5-fluoro-3-methoxy-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 137486450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).