(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C23H25FN2O4 — CID 27301014

IUPAC(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1F
InChIInChI=1S/C23H25FN2O4/c1-25(2)12-7-13-26-20(15-8-5-4-6-9-15)19(22(28)23(26)29)21(27)16-10-11-18(30-3)17(24)14-16/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/t20-/m0/s1
InChIKeyBCBOYFDATYPXIN-FQEVSTJZSA-N
MW412.46 g/mol
LogP3.21
Rot. Bonds7

About (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 27301014) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID27301014
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1F
InChIInChI=1S/C23H25FN2O4/c1-25(2)12-7-13-26-20(15-8-5-4-6-9-15)19(22(28)23(26)29)21(27)16-10-11-18(30-3)17(24)14-16/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/t20-/m0/s1
InChIKeyBCBOYFDATYPXIN-FQEVSTJZSA-N
XLogP3.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.21
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

(5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 27300814
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98353591
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 98357141
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640343
methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 98353335
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3148633
5-(3-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 73260067
5-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3146518
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 27301014) is (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1F.
What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BCBOYFDATYPXIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-25(2)12-7-13-26-20(15-8-5-4-6-9-15)19(22(28)23(26)29)21(27)16-10-11-18(30-3)17(24)14-16/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 412.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[3-(dimethylamino)propyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 27301014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).