7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane

C30H36FN3O3 — CID 142486741

About 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane

7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane (PubChem CID 142486741) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane
• PubChem CID: 142486741
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane
• SMILES: C=Cc1cccc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1C=C.CC
• InChI: InChI=1S/C28H30FN3O3.C2H6/c1-4-19-8-7-9-20(21(19)5-2)10-11-30-12-14-32(15-13-30)26-17-25-22(16-24(26)29)27(33)23(28(34)35)18-31(25)6-3;1-2/h4-5,7-9,16-18H,1-2,6,10-15H2,3H3,(H,34,35);1-2H3
• InChIKey: UTACGPMNYHUBDT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane?

The IUPAC name of 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane (CID 142486741) is 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane.

What is the SMILES notation for 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane?

The canonical SMILES for 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane is C=Cc1cccc(CCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1C=C.CC.

What is the InChIKey of 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane?

The InChIKey is UTACGPMNYHUBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3.C2H6/c1-4-19-8-7-9-20(21(19)5-2)10-11-30-12-14-32(15-13-30)26-17-25-22(16-24(26)29)27(33)23(28(34)35)18-31(25)6-3;1-2/h4-5,7-9,16-18H,1-2,6,10-15H2,3H3,(H,34,35);1-2H3.

What are the key properties of 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane?

7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane has a molecular weight of 505.63 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-[2,3-bis(ethenyl)phenyl]ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 142486741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).