2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C21H19BrFNO5 — CID 66933859

IUPAC2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(F)c4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(23)20(11)22/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1
InChIKeyZMMIWNJEXSYVHQ-MFKMUULPSA-N
MW464.29 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 66933859) has the molecular formula C21H19BrFNO5 and a molecular weight of 464.29 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID66933859
Molecular FormulaC21H19BrFNO5
Molecular Weight464.29 g/mol
Exact Mass463.04
IUPAC Name2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(F)c4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(23)20(11)22/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1
InChIKeyZMMIWNJEXSYVHQ-MFKMUULPSA-N
XLogP3.55
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.29
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 66933859) is 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cccc(F)c4Br)oc23)[C@@H]1CO.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is ZMMIWNJEXSYVHQ-MFKMUULPSA-N. The full InChI is InChI=1S/C21H19BrFNO5/c1-24-6-5-10(13(24)9-25)18-14(26)7-15(27)19-16(28)8-17(29-21(18)19)11-3-2-4-12(23)20(11)22/h2-4,7-8,10,13,25-27H,5-6,9H2,1H3/t10-,13+/m1/s1.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 464.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 66933859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).