(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one

C23H21ClFNO4 — CID 152859975

IUPAC(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2C1
InChIInChI=1S/C23H21ClFNO4/c24-17-9-14(10-18(25)13-17)1-6-21(28)23(30)7-8-26(22(23)29)19-4-2-16-12-20(27)5-3-15(16)11-19/h2,4,9-11,13,30H,1,3,5-8,12H2/t23-/m0/s1
InChIKeyTXIJYKFSUZXDAX-QHCPKHFHSA-N
MW429.88 g/mol
LogP3.21
Rot. Bonds5

About (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one

(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one (PubChem CID 152859975) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one
PubChem CID152859975
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Name(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2C1
InChIInChI=1S/C23H21ClFNO4/c24-17-9-14(10-18(25)13-17)1-6-21(28)23(30)7-8-26(22(23)29)19-4-2-16-12-20(27)5-3-15(16)11-19/h2,4,9-11,13,30H,1,3,5-8,12H2/t23-/m0/s1
InChIKeyTXIJYKFSUZXDAX-QHCPKHFHSA-N
XLogP3.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
CID 158673091
2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
CID 161415625
6-[(3R)-3-[4-(3,5-difluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 152902523
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
CID 148585983
4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
CID 158648037
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
CID 160811561
3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
CID 158543454
(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
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
CID 118570472
(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-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 149364242

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one (CID 152859975) is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one is O=C1CCc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2C1.
What is the InChIKey of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one?
The InChIKey is TXIJYKFSUZXDAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c24-17-9-14(10-18(25)13-17)1-6-21(28)23(30)7-8-26(22(23)29)19-4-2-16-12-20(27)5-3-15(16)11-19/h2,4,9-11,13,30H,1,3,5-8,12H2/t23-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one?
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one has a molecular weight of 429.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 152859975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).