6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

C28H30F3N3O5 — CID 175033851

About 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (PubChem CID 175033851) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.

Molecular Properties

• Compound Name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
• PubChem CID: 175033851
• Molecular Formula: C28H30F3N3O5
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.21
• IUPAC Name: 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one
• SMILES: COc1cc(C=CC(=O)c2cn(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3c2=O)cc(OC)c1OC
• InChI: InChI=1S/C28H30F3N3O5/c1-32-9-11-33(12-10-32)26-20(30)15-18-25(24(26)31)34(8-7-29)16-19(27(18)36)21(35)6-5-17-13-22(37-2)28(39-4)23(14-17)38-3/h5-6,13-16H,7-12H2,1-4H3
• InChIKey: QOGDJFMRUCOEKQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 73.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	3.92
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 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The IUPAC name of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one (CID 175033851) is 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one.

What is the SMILES notation for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The canonical SMILES for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is COc1cc(C=CC(=O)c2cn(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3c2=O)cc(OC)c1OC.

What is the InChIKey of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

The InChIKey is QOGDJFMRUCOEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-32-9-11-33(12-10-32)26-20(30)15-18-25(24(26)31)34(8-7-29)16-19(27(18)36)21(35)6-5-17-13-22(37-2)28(39-4)23(14-17)38-3/h5-6,13-16H,7-12H2,1-4H3.

What are the key properties of 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one?

6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one has a molecular weight of 545.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]quinolin-4-one is sourced from PubChem (CID 175033851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).