2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol

C22H26ClFN2O7 — CID 144518865

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
SMILESCO.Cc1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C1CCCN1O
InChIInChI=1S/C16H13ClFNO3.C5H9NO3.CH4O/c1-8-4-13(20)15(21)14-10(8)7-19(16(14)22)6-9-2-3-12(18)11(17)5-9;7-5(8)4-2-1-3-6(4)9;1-2/h2-5,20-21H,6-7H2,1H3;4,9H,1-3H2,(H,7,8);2H,1H3
InChIKeyZWESESXCOKKDKJ-UHFFFAOYSA-N
MW484.91 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol (PubChem CID 144518865) has the molecular formula C22H26ClFN2O7 and a molecular weight of 484.91 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
PubChem CID144518865
Molecular FormulaC22H26ClFN2O7
Molecular Weight484.91 g/mol
Exact Mass484.14
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
SMILESCO.Cc1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C1CCCN1O
InChIInChI=1S/C16H13ClFNO3.C5H9NO3.CH4O/c1-8-4-13(20)15(21)14-10(8)7-19(16(14)22)6-9-2-3-12(18)11(17)5-9;7-5(8)4-2-1-3-6(4)9;1-2/h2-5,20-21H,6-7H2,1H3;4,9H,1-3H2,(H,7,8);2H,1H3
InChIKeyZWESESXCOKKDKJ-UHFFFAOYSA-N
XLogP2.89
TPSA141.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71238977
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71496499
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one
CID 144518868
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
CID 123925819
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
CID 71455940
(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344759
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
CID 71495836
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
CID 71461385
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
1-[(3-chloro-4-fluorophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 103038424
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344745
(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 86327531

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol (CID 144518865) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol is CO.Cc1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.O=C(O)C1CCCN1O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
The InChIKey is ZWESESXCOKKDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3.C5H9NO3.CH4O/c1-8-4-13(20)15(21)14-10(8)7-19(16(14)22)6-9-2-3-12(18)11(17)5-9;7-5(8)4-2-1-3-6(4)9;1-2/h2-5,20-21H,6-7H2,1H3;4,9H,1-3H2,(H,7,8);2H,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol has a molecular weight of 484.91 g/mol, XLogP of 2.89, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol is sourced from PubChem (CID 144518865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).