diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

C28H34BF2N3O10 — CID 20607355

About diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate

diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 20607355) has the molecular formula C28H34BF2N3O10 and a molecular weight of 621.40 g/mol. Its IUPAC name is diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 20607355
• Molecular Formula: C28H34BF2N3O10
• Molecular Weight: 621.40 g/mol
• Exact Mass: 621.23
• IUPAC Name: diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CC(CF)C(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)OB(OC(C)=O)OC(C)=O)cn(C3CC3)c12
• InChI: InChI=1S/C28H34BF2N3O10/c1-14(35)42-29(43-15(2)36)44-26(38)19-12-34(17-7-8-17)22-18(24(19)37)9-20(31)23(25(22)40-6)33-11-16(10-30)21(13-33)32-27(39)41-28(3,4)5/h9,12,16-17,21H,7-8,10-11,13H2,1-6H3,(H,32,39)
• InChIKey: QNJYZZGZWHYRPM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.40
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate (CID 20607355) is diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is COc1c(N2CC(CF)C(NC(=O)OC(C)(C)C)C2)c(F)cc2c(=O)c(C(=O)OB(OC(C)=O)OC(C)=O)cn(C3CC3)c12.

What is the InChIKey of diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is QNJYZZGZWHYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BF2N3O10/c1-14(35)42-29(43-15(2)36)44-26(38)19-12-34(17-7-8-17)22-18(24(19)37)9-20(31)23(25(22)40-6)33-11-16(10-30)21(13-33)32-27(39)41-28(3,4)5/h9,12,16-17,21H,7-8,10-11,13H2,1-6H3,(H,32,39).

What are the key properties of diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate?

diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 621.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 20607355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).