6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C22H25F2N3O4 — CID 163756332

About 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 163756332) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 163756332
• Molecular Formula: C22H25F2N3O4
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.18
• IUPAC Name: 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CNC1([C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5CC5F)c4c3OC)C2)CC1
• InChI: InChI=1S/C22H25F2N3O4/c1-25-22(4-5-22)11-3-6-26(9-11)18-15(24)7-12-17(20(18)31-2)27(16-8-14(16)23)10-13(19(12)28)21(29)30/h7,10-11,14,16,25H,3-6,8-9H2,1-2H3,(H,29,30)/t11-,14?,16-/m1/s1
• InChIKey: LUJMVVMIDWOXBJ-YTXUZFAGSA-N
• XLogP: 2.71
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 163756332) is 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is CNC1([C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5CC5F)c4c3OC)C2)CC1.

What is the InChIKey of 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LUJMVVMIDWOXBJ-YTXUZFAGSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-25-22(4-5-22)11-3-6-26(9-11)18-15(24)7-12-17(20(18)31-2)27(16-8-14(16)23)10-13(19(12)28)21(29)30/h7,10-11,14,16,25H,3-6,8-9H2,1-2H3,(H,29,30)/t11-,14?,16-/m1/s1.

What are the key properties of 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-[(1R)-2-fluorocyclopropyl]-8-methoxy-7-[(3R)-3-[1-(methylamino)cyclopropyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163756332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).