7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C20H23F2N3O3 — CID 66704839

About 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 66704839) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 66704839
• Molecular Formula: C20H23F2N3O3
• Molecular Weight: 391.42 g/mol
• Exact Mass: 391.17
• IUPAC Name: 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](CNC4CC4)[C@H](F)C3)cc21
• InChI: InChI=1S/C20H23F2N3O3/c1-2-24-9-14(20(27)28)19(26)13-5-15(21)18(6-17(13)24)25-8-11(16(22)10-25)7-23-12-3-4-12/h5-6,9,11-12,16,23H,2-4,7-8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
• InChIKey: JOMDSOAVSDSHNV-MEDUHNTESA-N
• XLogP: 2.38
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.42
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 66704839) is 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](CNC4CC4)[C@H](F)C3)cc21.

What is the InChIKey of 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JOMDSOAVSDSHNV-MEDUHNTESA-N. The full InChI is InChI=1S/C20H23F2N3O3/c1-2-24-9-14(20(27)28)19(26)13-5-15(21)18(6-17(13)24)25-8-11(16(22)10-25)7-23-12-3-4-12/h5-6,9,11-12,16,23H,2-4,7-8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1.

What are the key properties of 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66704839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).