difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C29H24BF4N3O6 — CID 59650038

About difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate

difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59650038) has the molecular formula C29H24BF4N3O6 and a molecular weight of 597.33 g/mol. Its IUPAC name is difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59650038
• Molecular Formula: C29H24BF4N3O6
• Molecular Weight: 597.33 g/mol
• Exact Mass: 597.17
• IUPAC Name: difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCC/C(=C(\F)CN3C(=O)c4ccccc4C3=O)C2)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12
• InChI: InChI=1S/C29H24BF4N3O6/c1-42-26-23-19(25(38)20(29(41)43-30(33)34)13-36(23)16-8-9-16)11-21(31)24(26)35-10-4-5-15(12-35)22(32)14-37-27(39)17-6-2-3-7-18(17)28(37)40/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3/b22-15+
• InChIKey: SCDPTAXETNAAQH-PXLXIMEGSA-N
• XLogP: 4.68
• TPSA: 98.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.33
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 59650038) is difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(N2CCC/C(=C(\F)CN3C(=O)c4ccccc4C3=O)C2)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.

What is the InChIKey of difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is SCDPTAXETNAAQH-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H24BF4N3O6/c1-42-26-23-19(25(38)20(29(41)43-30(33)34)13-36(23)16-8-9-16)11-21(31)24(26)35-10-4-5-15(12-35)22(32)14-37-27(39)17-6-2-3-7-18(17)28(37)40/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3/b22-15+.

What are the key properties of difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate?

difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 597.33 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for difluoroboranyl 1-cyclopropyl-7-[(3E)-3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59650038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).