7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione

C50H48BF7N6O10 — CID 159459421

About 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione

7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione (PubChem CID 159459421) has the molecular formula C50H48BF7N6O10 and a molecular weight of 1036.76 g/mol. Its IUPAC name is 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione
• PubChem CID: 159459421
• Molecular Formula: C50H48BF7N6O10
• Molecular Weight: 1036.76 g/mol
• Exact Mass: 1036.34
• IUPAC Name: 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione
• SMILES: COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C1c2ccccc2C(=O)N1C/C(F)=C1/CCCNC1
• InChI: InChI=1S/C21H23F2N3O4.C15H15FN2O2.C14H10BF4NO4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24;16-13(10-4-3-7-17-8-10)9-18-14(19)11-5-1-2-6-12(11)15(18)20;1-23-13-10(17)9(16)4-7-11(13)20(6-2-3-6)5-8(12(7)21)14(22)24-15(18)19/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29);1-2,5-6,17H,3-4,7-9H2;4-6H,2-3H2,1H3/b16-11+;13-10+
• InChIKey: LUJZSDZFZJOXSP-PXIWBKGLSA-N
• XLogP: 7.56
• TPSA: 204.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.76
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione?

The IUPAC name of 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione (CID 159459421) is 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione.

What is the SMILES notation for 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione?

The canonical SMILES for 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione is COc1c(F)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C1c2ccccc2C(=O)N1C/C(F)=C1/CCCNC1.

What is the InChIKey of 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione?

The InChIKey is LUJZSDZFZJOXSP-PXIWBKGLSA-N. The full InChI is InChI=1S/C21H23F2N3O4.C15H15FN2O2.C14H10BF4NO4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24;16-13(10-4-3-7-17-8-10)9-18-14(19)11-5-1-2-6-12(11)15(18)20;1-23-13-10(17)9(16)4-7-11(13)20(6-2-3-6)5-8(12(7)21)14(22)24-15(18)19/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29);1-2,5-6,17H,3-4,7-9H2;4-6H,2-3H2,1H3/b16-11+;13-10+;.

What are the key properties of 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione?

7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione has a molecular weight of 1036.76 g/mol, XLogP of 7.56, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;difluoroboranyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate;2-[(2E)-2-fluoro-2-piperidin-3-ylideneethyl]isoindole-1,3-dione is sourced from PubChem (CID 159459421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).