1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one

C31H41FN4O4 — CID 110063912

About 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one

1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one (PubChem CID 110063912) has the molecular formula C31H41FN4O4 and a molecular weight of 552.69 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one
• PubChem CID: 110063912
• Molecular Formula: C31H41FN4O4
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.31
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one
• SMILES: COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21
• InChI: InChI=1S/C31H41FN4O4/c1-23(2)33-14-6-15-36(30(38)22-40-3)28-8-5-4-7-25(28)20-35(18-17-33)31(39)26-19-29(37)34(21-26)16-13-24-9-11-27(32)12-10-24/h4-5,7-12,23,26H,6,13-22H2,1-3H3
• InChIKey: VESAKWDXHQCCMI-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one (CID 110063912) is 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)Cc2ccccc21.

What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one?

The InChIKey is VESAKWDXHQCCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O4/c1-23(2)33-14-6-15-36(30(38)22-40-3)28-8-5-4-7-25(28)20-35(18-17-33)31(39)26-19-29(37)34(21-26)16-13-24-9-11-27(32)12-10-24/h4-5,7-12,23,26H,6,13-22H2,1-3H3.

What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one?

1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one has a molecular weight of 552.69 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110063912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).