(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C20H21FN2O4 — CID 39038315

IUPAC(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN2O4/c1-25-16-8-7-13-17(18(16)26-2)20(24)27-19(13)23-11-9-22(10-12-23)15-6-4-3-5-14(15)21/h3-8,19H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyOFBBHOSSROUYPL-IBGZPJMESA-N
MW372.40 g/mol
LogP2.83
Rot. Bonds4

About (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 39038315) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID39038315
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H21FN2O4/c1-25-16-8-7-13-17(18(16)26-2)20(24)27-19(13)23-11-9-22(10-12-23)15-6-4-3-5-14(15)21/h3-8,19H,9-12H2,1-2H3/t19-/m0/s1
InChIKeyOFBBHOSSROUYPL-IBGZPJMESA-N
XLogP2.83
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-(2,4-dimethoxy-3-methylphenyl)sulfinyl]-4-(2-fluorophenyl)piperazine
CID 11861921
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(1R,9S)-11-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99981341
(2S)-N-(4-bromo-2-fluorophenyl)-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 40911157
(2S)-N-cyclopentyl-1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-oxopyrrolidine-2-carboxamide
CID 7083769
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51859533
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763394
1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 3479437
(2S)-1-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 7083681
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
CID 10565307
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 39038315) is (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is OFBBHOSSROUYPL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-25-16-8-7-13-17(18(16)26-2)20(24)27-19(13)23-11-9-22(10-12-23)15-6-4-3-5-14(15)21/h3-8,19H,9-12H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 372.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 39038315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).