(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C18H18FN3O3 — CID 780369

IUPAC(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1
InChIKeyHKBPHVNUCYIKRO-MRXNPFEDSA-N
MW343.36 g/mol
LogP2.40
Rot. Bonds6

About (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 780369) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
PubChem CID780369
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F
InChIInChI=1S/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1
InChIKeyHKBPHVNUCYIKRO-MRXNPFEDSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1112620
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
2-[(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 6943623
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 673032
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3332266
3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 6225387
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1153217

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 780369) is (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F.
What is the InChIKey of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is HKBPHVNUCYIKRO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,16,24H,4,8-9H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 343.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 780369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).