1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C21H22FN3O3 — CID 3957110

IUPAC1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(F)c1
InChIInChI=1S/C21H22FN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3
InChIKeyYRBNTJSNNFUXPA-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3957110) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID3957110
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(F)c1
InChIInChI=1S/C21H22FN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3
InChIKeyYRBNTJSNNFUXPA-UHFFFAOYSA-N
XLogP2.59
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6083591
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98314870
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 5389766
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98376072
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 5165598
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108694201
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108617532
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40589912
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40630991
(4Z)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6184557
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1281527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 3957110) is 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccncc2)C1c1cccc(F)c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YRBNTJSNNFUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 383.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3957110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).