1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane

C28H31F3N2O6 — CID 67869365

About 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane

1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane (PubChem CID 67869365) has the molecular formula C28H31F3N2O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane
• PubChem CID: 67869365
• Molecular Formula: C28H31F3N2O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.21
• IUPAC Name: 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane
• SMILES: CCOCC.O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC4(CC3)OCCCO4)c(F)cc2c1=O
• InChI: InChI=1S/C24H21F3N2O5.C4H10O/c25-14-2-3-19(17(26)10-14)29-13-16(23(31)32)22(30)15-11-18(27)21(12-20(15)29)28-6-4-24(5-7-28)33-8-1-9-34-24;1-3-5-4-2/h2-3,10-13H,1,4-9H2,(H,31,32);3-4H2,1-2H3
• InChIKey: WXLICGIOWKGTDG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane?

The IUPAC name of 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane (CID 67869365) is 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane.

What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane?

The canonical SMILES for 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane is CCOCC.O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC4(CC3)OCCCO4)c(F)cc2c1=O.

What is the InChIKey of 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane?

The InChIKey is WXLICGIOWKGTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5.C4H10O/c25-14-2-3-19(17(26)10-14)29-13-16(23(31)32)22(30)15-11-18(27)21(12-20(15)29)28-6-4-24(5-7-28)33-8-1-9-34-24;1-3-5-4-2/h2-3,10-13H,1,4-9H2,(H,31,32);3-4H2,1-2H3.

What are the key properties of 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane?

1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane has a molecular weight of 548.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid;ethoxyethane is sourced from PubChem (CID 67869365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).