7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

C21H17F2N3O3 — CID 14014825

About 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 14014825) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14014825
• Molecular Formula: C21H17F2N3O3
• Molecular Weight: 397.38 g/mol
• Exact Mass: 397.12
• IUPAC Name: 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O
• InChI: InChI=1S/C21H17F2N3O3/c22-11-1-3-13(4-2-11)26-10-16(21(28)29)20(27)15-6-17(23)19(7-18(15)26)25-9-12-5-14(25)8-24-12/h1-4,6-7,10,12,14,24H,5,8-9H2,(H,28,29)/t12-,14-/m0/s1
• InChIKey: IVPBPKGZSHMVDK-JSGCOSHPSA-N
• XLogP: 2.52
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.38
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid (CID 14014825) is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O.

What is the InChIKey of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is IVPBPKGZSHMVDK-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-11-1-3-13(4-2-11)26-10-16(21(28)29)20(27)15-6-17(23)19(7-18(15)26)25-9-12-5-14(25)8-24-12/h1-4,6-7,10,12,14,24H,5,8-9H2,(H,28,29)/t12-,14-/m0/s1.

What are the key properties of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid?

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 397.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14014825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).