2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride

C24H28ClFN6O3 — CID 160721409

About 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride

2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride (PubChem CID 160721409) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
• PubChem CID: 160721409
• Molecular Formula: C24H28ClFN6O3
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride
• SMILES: CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(CC1CCCCC1)C3=O.Cl
• InChI: InChI=1S/C24H27FN6O3.ClH/c1-2-17-10-21-30(14-20(32)27-19-9-8-16(25)11-26-19)22-18(23(33)31(21)28-17)13-29(24(22)34)12-15-6-4-3-5-7-15;/h8-11,15H,2-7,12-14H2,1H3,(H,26,27,32);1H
• InChIKey: ZHSZASWVVFYSLU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?

The IUPAC name of 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride (CID 160721409) is 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride.

What is the SMILES notation for 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?

The canonical SMILES for 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride is CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(CC1CCCCC1)C3=O.Cl.

What is the InChIKey of 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?

The InChIKey is ZHSZASWVVFYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3.ClH/c1-2-17-10-21-30(14-20(32)27-19-9-8-16(25)11-26-19)22-18(23(33)31(21)28-17)13-29(24(22)34)12-15-6-4-3-5-7-15;/h8-11,15H,2-7,12-14H2,1H3,(H,26,27,32);1H.

What are the key properties of 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride?

2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride has a molecular weight of 502.98 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(cyclohexylmethyl)-11-ethyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide;hydrochloride is sourced from PubChem (CID 160721409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).