4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide

C22H21BrN2O7 — CID 91007142

IUPAC4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(C(=O)NO)ccc4Br)oc23)[C@H]1CO
InChIInChI=1S/C22H21BrN2O7/c1-25-5-4-11(14(25)9-26)19-15(27)7-16(28)20-17(29)8-18(32-21(19)20)12-6-10(22(30)24-31)2-3-13(12)23/h2-3,6-8,11,14,26-28,31H,4-5,9H2,1H3,(H,24,30)/t11-,14+/m0/s1
InChIKeyXGIJJBYYWMMVAD-SMDDNHRTSA-N
MW505.32 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide

4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide (PubChem CID 91007142) has the molecular formula C22H21BrN2O7 and a molecular weight of 505.32 g/mol. Its IUPAC name is 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide
PubChem CID91007142
Molecular FormulaC22H21BrN2O7
Molecular Weight505.32 g/mol
Exact Mass504.05
IUPAC Name4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(C(=O)NO)ccc4Br)oc23)[C@H]1CO
InChIInChI=1S/C22H21BrN2O7/c1-25-5-4-11(14(25)9-26)19-15(27)7-16(28)20-17(29)8-18(32-21(19)20)12-6-10(22(30)24-31)2-3-13(12)23/h2-3,6-8,11,14,26-28,31H,4-5,9H2,1H3,(H,24,30)/t11-,14+/m0/s1
InChIKeyXGIJJBYYWMMVAD-SMDDNHRTSA-N
XLogP2.53
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide?
The IUPAC name of 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide (CID 91007142) is 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4cc(C(=O)NO)ccc4Br)oc23)[C@H]1CO.
What is the InChIKey of 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide?
The InChIKey is XGIJJBYYWMMVAD-SMDDNHRTSA-N. The full InChI is InChI=1S/C22H21BrN2O7/c1-25-5-4-11(14(25)9-26)19-15(27)7-16(28)20-17(29)8-18(32-21(19)20)12-6-10(22(30)24-31)2-3-13(12)23/h2-3,6-8,11,14,26-28,31H,4-5,9H2,1H3,(H,24,30)/t11-,14+/m0/s1.
What are the key properties of 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide?
4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide has a molecular weight of 505.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 91007142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).