3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C20H20FNO4 — CID 50977725

IUPAC3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)c21
InChIInChI=1S/C20H20FNO4/c21-13-6-4-12(5-7-13)14-8-9-22(10-17(14)24)20(25)15-11-26-18-3-1-2-16(23)19(15)18/h4-7,11,14,17,24H,1-3,8-10H2/t14-,17+/m0/s1
InChIKeyDRVZWYSJSCGVGQ-WMLDXEAASA-N
MW357.38 g/mol
LogP2.93
Rot. Bonds2

About 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 50977725) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID50977725
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1CCCc2occ(C(=O)N3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)c21
InChIInChI=1S/C20H20FNO4/c21-13-6-4-12(5-7-13)14-8-9-22(10-17(14)24)20(25)15-11-26-18-3-1-2-16(23)19(15)18/h4-7,11,14,17,24H,1-3,8-10H2/t14-,17+/m0/s1
InChIKeyDRVZWYSJSCGVGQ-WMLDXEAASA-N
XLogP2.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

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Related Compounds

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 10090486
2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382504
6-[4-(4-Fluorobenzoyl)piperidinomethyl]-6,7-dihydrobenzofuran-4(5H)-one
CID 10338282
[1-(3-Furoyl)piperidin-3-yl](4-methoxy-3,5-dimethylphenyl)methanone
CID 16188642
Ethyl 4-(3-fluorobenzyl)-1-(2-methyl-3-furoyl)piperidine-4-carboxylate
CID 16191656
3-(4-(2-Hydroxyethyl)piperazine-1-carbonyl)-2-methylnaphtho[2,3-b]furan-4,9-dione
CID 1179672
(3-Fluoro-4-methoxyphenyl)[1-(2-methyl-3-furoyl)piperidin-3-yl]methanone
CID 16190409
5-[2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 16737783
[1-(2,5-Dimethyl-3-furoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 24816690
6-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 25130831
1-[(4-Hydroxypiperidin-1-yl)methyl]-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione
CID 137637835
[3-(2,4-Difluorobenzyl)-1-(2-methyl-3-furoyl)-3-piperidinyl]methanol
CID 24816661

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 50977725) is 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1CCCc2occ(C(=O)N3CC[C@@H](c4ccc(F)cc4)[C@H](O)C3)c21.
What is the InChIKey of 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is DRVZWYSJSCGVGQ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H20FNO4/c21-13-6-4-12(5-7-13)14-8-9-22(10-17(14)24)20(25)15-11-26-18-3-1-2-16(23)19(15)18/h4-7,11,14,17,24H,1-3,8-10H2/t14-,17+/m0/s1.
What are the key properties of 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 357.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 50977725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).