7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide

C63H74B2F11IN7O13- — CID 157413037

About 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide

7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide (PubChem CID 157413037) has the molecular formula C63H74B2F11IN7O13- and a molecular weight of 1494.83 g/mol. Its IUPAC name is 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide.

Molecular Properties

• Compound Name: 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide
• PubChem CID: 157413037
• Molecular Formula: C63H74B2F11IN7O13-
• Molecular Weight: 1494.83 g/mol
• Exact Mass: 1494.44
• IUPAC Name: 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide
• SMILES: CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1N.CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)OB(F)F)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1C.CC[C@H]1CNC[C@H]1C.CO.COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12.[I-]
• InChI: InChI=1S/C21H23BF4N2O4.C20H23F2N3O4.C14H9BF5NO4.C7H15N.CH4O.HI/c1-4-11-8-27(7-10(11)2)18-15(24)5-12-17(20(18)31-3)28(16-6-14(16)23)9-13(19(12)29)21(30)32-22(25)26;1-3-9-6-24(8-14(9)23)17-13(22)4-10-16(19(17)29-2)25(15-5-12(15)21)7-11(18(10)26)20(27)28;1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20;1-3-7-5-8-4-6(7)2;1-2;/h5,9-11,14,16H,4,6-8H2,1-3H3;4,7,9,12,14-15H,3,5-6,8,23H2,1-2H3,(H,27,28);2,4,7,9H,3H2,1H3;6-8H,3-5H2,1-2H3;2H,1H3;1H/p-1/t10-,11+,14+,16-;9-,12-,14+,15+;7-,9+;6-,7+;;/m1001../s1
• InChIKey: CSTDJCZAPIDZLL-ZFECYRMRSA-M
• XLogP: 6.82
• TPSA: 248.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide?

The IUPAC name of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide (CID 157413037) is 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide.

What is the SMILES notation for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide?

The canonical SMILES for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide is CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1N.CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)OB(F)F)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1C.CC[C@H]1CNC[C@H]1C.CO.COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn([C@@H]3C[C@@H]3F)c12.[I-].

What is the InChIKey of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide?

The InChIKey is CSTDJCZAPIDZLL-ZFECYRMRSA-M. The full InChI is InChI=1S/C21H23BF4N2O4.C20H23F2N3O4.C14H9BF5NO4.C7H15N.CH4O.HI/c1-4-11-8-27(7-10(11)2)18-15(24)5-12-17(20(18)31-3)28(16-6-14(16)23)9-13(19(12)29)21(30)32-22(25)26;1-3-9-6-24(8-14(9)23)17-13(22)4-10-16(19(17)29-2)25(15-5-12(15)21)7-11(18(10)26)20(27)28;1-24-13-10(18)8(17)2-5-11(13)21(9-3-7(9)16)4-6(12(5)22)14(23)25-15(19)20;1-3-7-5-8-4-6(7)2;1-2;/h5,9-11,14,16H,4,6-8H2,1-3H3;4,7,9,12,14-15H,3,5-6,8,23H2,1-2H3,(H,27,28);2,4,7,9H,3H2,1H3;6-8H,3-5H2,1-2H3;2H,1H3;1H/p-1/t10-,11+,14+,16-;9-,12-,14+,15+;7-,9+;6-,7+;;/m1001../s1.

What are the key properties of 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide?

7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide has a molecular weight of 1494.83 g/mol, XLogP of 6.82, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,4S)-3-amino-4-ethylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;difluoroboranyl 7-[(3R,4S)-3-ethyl-4-methylpyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate;(3R,4S)-3-ethyl-4-methylpyrrolidine;methanol;iodide is sourced from PubChem (CID 157413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).