1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C22H20ClFN2O5 — CID 130307900

IUPAC1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)/C=C\COCO3)C1=O
InChIInChI=1S/C22H20ClFN2O5/c23-16-8-14(9-17(24)11-16)12-25-20(27)22(29)5-6-26(21(22)28)18-3-4-19-15(10-18)2-1-7-30-13-31-19/h1-4,8-11,29H,5-7,12-13H2,(H,25,27)/b2-1-
InChIKeyWRQSQTPNTZTIAG-UPHRSURJSA-N
MW446.86 g/mol
LogP2.64
Rot. Bonds4

About 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 130307900) has the molecular formula C22H20ClFN2O5 and a molecular weight of 446.86 g/mol. Its IUPAC name is 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID130307900
Molecular FormulaC22H20ClFN2O5
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)/C=C\COCO3)C1=O
InChIInChI=1S/C22H20ClFN2O5/c23-16-8-14(9-17(24)11-16)12-25-20(27)22(29)5-6-26(21(22)28)18-3-4-19-15(10-18)2-1-7-30-13-31-19/h1-4,8-11,29H,5-7,12-13H2,(H,25,27)/b2-1-
InChIKeyWRQSQTPNTZTIAG-UPHRSURJSA-N
XLogP2.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
(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
(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
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-dicyclohexylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 175974265
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
CID 118570472
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
(3R)-N-[(3,5-difluorophenyl)methyl]-1-(4-dimethylphosphorylphenyl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 170650201
1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 141376897

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 130307900) is 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)/C=C\COCO3)C1=O.
What is the InChIKey of 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WRQSQTPNTZTIAG-UPHRSURJSA-N. The full InChI is InChI=1S/C22H20ClFN2O5/c23-16-8-14(9-17(24)11-16)12-25-20(27)22(29)5-6-26(21(22)28)18-3-4-19-15(10-18)2-1-7-30-13-31-19/h1-4,8-11,29H,5-7,12-13H2,(H,25,27)/b2-1-.
What are the key properties of 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 446.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 130307900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).