1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

C25H22FN3O5 — CID 154231043

IUPAC1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCCN1CC(=O)N([C@@H]2CCN(C(=O)c3cc(C=C4OC(=O)c5ccccc54)ccc3F)C2)C1=O
InChIInChI=1S/C25H22FN3O5/c1-2-27-14-22(30)29(25(27)33)16-9-10-28(13-16)23(31)19-11-15(7-8-20(19)26)12-21-17-5-3-4-6-18(17)24(32)34-21/h3-8,11-12,16H,2,9-10,13-14H2,1H3/t16-/m1/s1
InChIKeyCOAQVLDCQQJJAL-MRXNPFEDSA-N
MW463.47 g/mol
LogP2.99
Rot. Bonds4

About 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione

1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (PubChem CID 154231043) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
PubChem CID154231043
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
SMILESCCN1CC(=O)N([C@@H]2CCN(C(=O)c3cc(C=C4OC(=O)c5ccccc54)ccc3F)C2)C1=O
InChIInChI=1S/C25H22FN3O5/c1-2-27-14-22(30)29(25(27)33)16-9-10-28(13-16)23(31)19-11-15(7-8-20(19)26)12-21-17-5-3-4-6-18(17)24(32)34-21/h3-8,11-12,16H,2,9-10,13-14H2,1H3/t16-/m1/s1
InChIKeyCOAQVLDCQQJJAL-MRXNPFEDSA-N
XLogP2.99
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(3R)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 141450745
2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoic acid
CID 78121297
3-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726928
2-(1-propanoylpyrrolidin-3-yl)isoindole-1,3-dione
CID 113082746
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219807
3-[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726885
methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
CID 169220399
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione (CID 154231043) is 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is CCN1CC(=O)N([C@@H]2CCN(C(=O)c3cc(C=C4OC(=O)c5ccccc54)ccc3F)C2)C1=O.
What is the InChIKey of 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is COAQVLDCQQJJAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-2-27-14-22(30)29(25(27)33)16-9-10-28(13-16)23(31)19-11-15(7-8-20(19)26)12-21-17-5-3-4-6-18(17)24(32)34-21/h3-8,11-12,16H,2,9-10,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione?
1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 463.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R)-1-[2-fluoro-5-[(3-oxo-2-benzofuran-1-ylidene)methyl]benzoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 154231043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).