(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C20H26FN3O2 — CID 17488293

IUPAC(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CCN3CCCC3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C20H26FN3O2/c1-15-17-14-16(21)4-5-18(17)26-19(15)20(25)24-12-10-23(11-13-24)9-8-22-6-2-3-7-22/h4-5,14H,2-3,6-13H2,1H3
InChIKeyOWHAOQFJRFEEME-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.73
Rot. Bonds4

About (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 17488293) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID17488293
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(CCN3CCCC3)CC2)oc2ccc(F)cc12
InChIInChI=1S/C20H26FN3O2/c1-15-17-14-16(21)4-5-18(17)26-19(15)20(25)24-12-10-23(11-13-24)9-8-22-6-2-3-7-22/h4-5,14H,2-3,6-13H2,1H3
InChIKeyOWHAOQFJRFEEME-UHFFFAOYSA-N
XLogP2.73
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
(E)-but-2-ene;(5-fluoro-3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 144763857
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957631
2-[1-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]acetamide
CID 56813575
(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660150
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
1-[4-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868286
[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 96537714
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 27364713
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
(3,5-dimethyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 28784356

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 17488293) is (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(CCN3CCCC3)CC2)oc2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is OWHAOQFJRFEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-15-17-14-16(21)4-5-18(17)26-19(15)20(25)24-12-10-23(11-13-24)9-8-22-6-2-3-7-22/h4-5,14H,2-3,6-13H2,1H3.
What are the key properties of (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17488293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).