4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one

C23H23ClFN3O5 — CID 158648037

IUPAC4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
SMILESCc1cc(N2CCC(O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cnc1N1CCOCC1=O
InChIInChI=1S/C23H23ClFN3O5/c1-14-8-18(12-26-21(14)28-6-7-33-13-20(28)30)27-5-4-23(32,22(27)31)19(29)3-2-15-9-16(24)11-17(25)10-15/h8-12,32H,2-7,13H2,1H3
InChIKeyIBFANSXPNMHFMA-UHFFFAOYSA-N
MW475.90 g/mol
LogP2.22
Rot. Bonds6

About 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one

4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one (PubChem CID 158648037) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one.

Molecular Properties

Compound Name4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
PubChem CID158648037
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
SMILESCc1cc(N2CCC(O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cnc1N1CCOCC1=O
InChIInChI=1S/C23H23ClFN3O5/c1-14-8-18(12-26-21(14)28-6-7-33-13-20(28)30)27-5-4-23(32,22(27)31)19(29)3-2-15-9-16(24)11-17(25)10-15/h8-12,32H,2-7,13H2,1H3
InChIKeyIBFANSXPNMHFMA-UHFFFAOYSA-N
XLogP2.22
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
CID 158543454
2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
CID 161415625
(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
CID 158673091
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
CID 160811561
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
CID 148585983
(3-chloro-5-fluorophenyl)methylazanide;3-hydroxy-2-oxo-1-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrrolidine-3-carboxylic acid
CID 159049751
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
[(3S)-1-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-hydroxy-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 121347040
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 175974265
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 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one?
The IUPAC name of 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one (CID 158648037) is 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one.
What is the SMILES notation for 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one?
The canonical SMILES for 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one is Cc1cc(N2CCC(O)(C(=O)CCc3cc(F)cc(Cl)c3)C2=O)cnc1N1CCOCC1=O.
What is the InChIKey of 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one?
The InChIKey is IBFANSXPNMHFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c1-14-8-18(12-26-21(14)28-6-7-33-13-20(28)30)27-5-4-23(32,22(27)31)19(29)3-2-15-9-16(24)11-17(25)10-15/h8-12,32H,2-7,13H2,1H3.
What are the key properties of 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one?
4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one has a molecular weight of 475.90 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one is sourced from PubChem (CID 158648037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).