3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride

C25H37Br2ClF2N4O9 — CID 159968230

IUPAC3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
SMILESC.C.COC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO
InChIInChI=1S/C12H13BrFNO4.C11H12BrFN2O4.2CH4.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;;;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);2*1H4;1H;2H,1H2/t6-,10+;5-,9+;;;;/m11..../s1
InChIKeySEIYIYHYPQHKTO-MZWPDJMRSA-N
MW770.85 g/mol
LogP2.84
Rot. Bonds8

About 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride

3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride (PubChem CID 159968230) has the molecular formula C25H37Br2ClF2N4O9 and a molecular weight of 770.85 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
PubChem CID159968230
Molecular FormulaC25H37Br2ClF2N4O9
Molecular Weight770.85 g/mol
Exact Mass768.06
IUPAC Name3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
SMILESC.C.COC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO
InChIInChI=1S/C12H13BrFNO4.C11H12BrFN2O4.2CH4.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;;;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);2*1H4;1H;2H,1H2/t6-,10+;5-,9+;;;;/m11..../s1
InChIKeySEIYIYHYPQHKTO-MZWPDJMRSA-N
XLogP2.84
TPSA220.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 52.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride with MolForge

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Related Compounds

3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 161487993
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
CID 113246333
methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
N-(1-amino-4-methylpentan-2-yl)-3-bromo-4-fluorobenzamide
CID 103807055
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-3-phenoxybenzamide;methane
CID 157186209
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
N-(1-aminohexan-2-yl)-3-bromo-4-fluorobenzamide;hydrochloride
CID 119668140
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The IUPAC name of 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride (CID 159968230) is 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride is C.C.COC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)[C@@H](C)O.C[C@@H](O)[C@H](NC(=O)c1ccc(F)c(Br)c1)C(=O)NO.Cl.NO.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
The InChIKey is SEIYIYHYPQHKTO-MZWPDJMRSA-N. The full InChI is InChI=1S/C12H13BrFNO4.C11H12BrFN2O4.2CH4.ClH.H3NO/c1-6(16)10(12(18)19-2)15-11(17)7-3-4-9(14)8(13)5-7;1-5(16)9(11(18)15-19)14-10(17)6-2-3-8(13)7(12)4-6;;;;1-2/h3-6,10,16H,1-2H3,(H,15,17);2-5,9,16,19H,1H3,(H,14,17)(H,15,18);2*1H4;1H;2H,1H2/t6-,10+;5-,9+;;;;/m11..../s1.
What are the key properties of 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride?
3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride has a molecular weight of 770.85 g/mol, XLogP of 2.84, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride is sourced from PubChem (CID 159968230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).