1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H23BrF2N4O5 — CID 151794394

About 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 151794394) has the molecular formula C24H23BrF2N4O5 and a molecular weight of 565.37 g/mol. Its IUPAC name is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 151794394
• Molecular Formula: C24H23BrF2N4O5
• Molecular Weight: 565.37 g/mol
• Exact Mass: 564.08
• IUPAC Name: 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4COC(C)=O)c3c2Br)C1
• InChI: InChI=1S/C24H23BrF2N4O5/c1-3-29-13-7-30(8-13)22-17(27)5-14-21(20(22)25)31(9-15(23(14)33)24(34)35)19-6-18(28)16(26)4-12(19)10-36-11(2)32/h4-6,9,13,29H,3,7-8,10,28H2,1-2H3,(H,34,35)
• InChIKey: RXHBAHDEGZKDQZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 126.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.37
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 151794394) is 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4cc(N)c(F)cc4COC(C)=O)c3c2Br)C1.

What is the InChIKey of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is RXHBAHDEGZKDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N4O5/c1-3-29-13-7-30(8-13)22-17(27)5-14-21(20(22)25)31(9-15(23(14)33)24(34)35)19-6-18(28)16(26)4-12(19)10-36-11(2)32/h4-6,9,13,29H,3,7-8,10,28H2,1-2H3,(H,34,35).

What are the key properties of 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 565.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-8-bromo-7-[3-(ethylamino)azetidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 151794394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).