[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone

C21H19FN2O3 — CID 9204413

IUPAC[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN2O3/c1-14-17-13-16(22)7-8-18(17)27-19(14)21(26)24-11-9-23(10-12-24)20(25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyDHGLYXXTYHDXML-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.48
Rot. Bonds2

About [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone

[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 9204413) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone
PubChem CID9204413
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN2O3/c1-14-17-13-16(22)7-8-18(17)27-19(14)21(26)24-11-9-23(10-12-24)20(25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyDHGLYXXTYHDXML-UHFFFAOYSA-N
XLogP3.48
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone (CID 9204413) is [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone is Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)oc2ccc(F)cc12.
What is the InChIKey of [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is DHGLYXXTYHDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-14-17-13-16(22)7-8-18(17)27-19(14)21(26)24-11-9-23(10-12-24)20(25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone?
[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 366.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 9204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).