1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione

C97H78BBrF13N13O24S4 — CID 163704618

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 163704618) has the molecular formula C97H78BBrF13N13O24S4 and a molecular weight of 2275.72 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

• Compound Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
• PubChem CID: 163704618
• Molecular Formula: C97H78BBrF13N13O24S4
• Molecular Weight: 2275.72 g/mol
• Exact Mass: 2273.32
• IUPAC Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione
• SMILES: COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@@H]2C[C@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.C[C@H]1C[C@@H]1B1OC(=O)CN(C)CC(=O)O1
• InChI: InChI=1S/3C23H17F4N3O5S.C19H13BrFN3O5S.C9H14BNO4/c3*1-34-20-10-15(14-9-16(14)23(25,26)27)17(24)11-19(20)30-18-4-3-13(8-12(18)2-5-22(30)31)36(32,33)29-21-6-7-35-28-21;1-28-17-9-13(20)14(21)10-16(17)24-15-4-3-12(8-11(15)2-5-19(24)25)30(26,27)23-18-6-7-29-22-18;1-6-3-7(6)10-14-8(12)4-11(2)5-9(13)15-10/h3*2-8,10-11,14,16H,9H2,1H3,(H,28,29);2-10H,1H3,(H,22,23);6-7H,3-5H2,1-2H3/t3*14-,16+;;6-,7-/m110.0/s1
• InChIKey: KDZMYTYPMUGABT-BSXBMLNXSA-N
• XLogP: 17.39
• TPSA: 469.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.72
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?

The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 163704618) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione.

What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?

The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione is COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@@H]2C[C@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.COc1cc([C@H]2C[C@@H]2C(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.C[C@H]1C[C@@H]1B1OC(=O)CN(C)CC(=O)O1.

What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?

The InChIKey is KDZMYTYPMUGABT-BSXBMLNXSA-N. The full InChI is InChI=1S/3C23H17F4N3O5S.C19H13BrFN3O5S.C9H14BNO4/c3*1-34-20-10-15(14-9-16(14)23(25,26)27)17(24)11-19(20)30-18-4-3-13(8-12(18)2-5-22(30)31)36(32,33)29-21-6-7-35-28-21;1-28-17-9-13(20)14(21)10-16(17)24-15-4-3-12(8-11(15)2-5-19(24)25)30(26,27)23-18-6-7-29-22-18;1-6-3-7(6)10-14-8(12)4-11(2)5-9(13)15-10/h3*2-8,10-11,14,16H,9H2,1H3,(H,28,29);2-10H,1H3,(H,22,23);6-7H,3-5H2,1-2H3/t3*14-,16+;;6-,7-/m110.0/s1.

What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione?

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 2275.72 g/mol, XLogP of 17.39, 24 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bis(1-[5-fluoro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);1-[5-fluoro-2-methoxy-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;6-methyl-2-[(1S,2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 163704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).