7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

C29H32FN3O6 — CID 175354856

About 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175354856) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

• Compound Name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
• PubChem CID: 175354856
• Molecular Formula: C29H32FN3O6
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.23
• IUPAC Name: 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
• SMILES: CCn1cc(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
• InChI: InChI=1S/C29H32FN3O6/c1-6-31-17-21(25(35)8-7-19-13-26(37-3)29(39-5)27(14-19)38-4)28(36)20-15-22(30)24(16-23(20)31)33-11-9-32(10-12-33)18(2)34/h7-8,13-17H,6,9-12H2,1-5H3
• InChIKey: AEFHNFFDFJUQJY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The IUPAC name of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (CID 175354856) is 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.

What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is CCn1cc(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21.

What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The InChIKey is AEFHNFFDFJUQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-6-31-17-21(25(35)8-7-19-13-26(37-3)29(39-5)27(14-19)38-4)28(36)20-15-22(30)24(16-23(20)31)33-11-9-32(10-12-33)18(2)34/h7-8,13-17H,6,9-12H2,1-5H3.

What are the key properties of 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 537.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175354856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).