6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

C23H22F2N2O4 — CID 152902523

IUPAC6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(N3CC[C@@](O)(C(=O)CCCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIInChI=1S/C23H22F2N2O4/c24-16-10-14(11-17(25)13-16)2-1-3-20(28)23(31)8-9-27(22(23)30)18-5-6-19-15(12-18)4-7-21(29)26-19/h5-6,10-13,31H,1-4,7-9H2,(H,26,29)/t23-/m1/s1
InChIKeyUFPNXQPWYQCKJR-HSZRJFAPSA-N
MW428.44 g/mol
LogP2.91
Rot. Bonds6

About 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 152902523) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID152902523
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(N3CC[C@@](O)(C(=O)CCCc4cc(F)cc(F)c4)C3=O)ccc2N1
InChIInChI=1S/C23H22F2N2O4/c24-16-10-14(11-17(25)13-16)2-1-3-20(28)23(31)8-9-27(22(23)30)18-5-6-19-15(12-18)4-7-21(29)26-19/h5-6,10-13,31H,1-4,7-9H2,(H,26,29)/t23-/m1/s1
InChIKeyUFPNXQPWYQCKJR-HSZRJFAPSA-N
XLogP2.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 160540138
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
CID 160811561
(3S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pyrrolidine-3-carboxamide
CID 71815970
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
CID 148585983
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
CID 158673091
(3R)-N-[(3,5-difluorophenyl)methyl]-3-hydroxy-1-(1H-indol-5-yl)-2-oxopyrrolidine-3-carboxamide
CID 155461948
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
CID 170650182
(3R)-N-[(3,5-difluorophenyl)methyl]-1-(4-dimethylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 170650201
N-[(4-fluorophenyl)methyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 110768429
4-fluoro-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]benzamide
CID 110781545
6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 96669721

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 152902523) is 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(N3CC[C@@](O)(C(=O)CCCc4cc(F)cc(F)c4)C3=O)ccc2N1.
What is the InChIKey of 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UFPNXQPWYQCKJR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c24-16-10-14(11-17(25)13-16)2-1-3-20(28)23(31)8-9-27(22(23)30)18-5-6-19-15(12-18)4-7-21(29)26-19/h5-6,10-13,31H,1-4,7-9H2,(H,26,29)/t23-/m1/s1.
What are the key properties of 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 428.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 152902523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).