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

C26H33BF3N3O6 — CID 10076266

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

difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10076266) has the molecular formula C26H33BF3N3O6 and a molecular weight of 551.37 g/mol. Its IUPAC name is difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10076266
• Molecular Formula: C26H33BF3N3O6
• Molecular Weight: 551.37 g/mol
• Exact Mass: 551.24
• IUPAC Name: difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CC[C@@H]([C@@H](C)N(C)C(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)OB(F)F)cn(C3CC3)c12
• InChI: InChI=1S/C26H33BF3N3O6/c1-14(31(5)25(36)38-26(2,3)4)15-9-10-32(12-15)21-19(28)11-17-20(23(21)37-6)33(16-7-8-16)13-18(22(17)34)24(35)39-27(29)30/h11,13-16H,7-10,12H2,1-6H3/t14-,15-/m1/s1
• InChIKey: XBNBOACKALCPHS-HUUCEWRRSA-N
• XLogP: 4.65
• TPSA: 90.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.37
LogP ≤ 5	4.65
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-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10076266) is difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is COc1c(N2CC[C@@H]([C@@H](C)N(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-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is XBNBOACKALCPHS-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H33BF3N3O6/c1-14(31(5)25(36)38-26(2,3)4)15-9-10-32(12-15)21-19(28)11-17-20(23(21)37-6)33(16-7-8-16)13-18(22(17)34)24(35)39-27(29)30/h11,13-16H,7-10,12H2,1-6H3/t14-,15-/m1/s1.

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

difluoroboranyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 551.37 g/mol, XLogP of 4.65, 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-[(3R)-3-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10076266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).