difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

C25H31BF3N3O6 — CID 10369956

About difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate

difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10369956) has the molecular formula C25H31BF3N3O6 and a molecular weight of 537.34 g/mol. Its IUPAC name is difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10369956
• Molecular Formula: C25H31BF3N3O6
• Molecular Weight: 537.34 g/mol
• Exact Mass: 537.23
• IUPAC Name: difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCC(CN(C)C(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12
• InChI: InChI=1S/C25H31BF3N3O6/c1-25(2,3)37-24(35)30(4)11-14-8-9-31(12-14)20-18(27)10-16-19(22(20)36-5)32(15-6-7-15)13-17(21(16)33)23(34)38-26(28)29/h10,13-15H,6-9,11-12H2,1-5H3
• InChIKey: YAKRYQFLTJXNGR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.34
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10369956) is difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is COc1c(N2CCC(CN(C)C(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12.

What is the InChIKey of difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is YAKRYQFLTJXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF3N3O6/c1-25(2,3)37-24(35)30(4)11-14-8-9-31(12-14)20-18(27)10-16-19(22(20)36-5)32(15-6-7-15)13-17(21(16)33)23(34)38-26(28)29/h10,13-15H,6-9,11-12H2,1-5H3.

What are the key properties of difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 537.34 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10369956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).