[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone

C21H21FN2O3 — CID 110814917

IUPAC[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)ccc1F
InChIInChI=1S/C21H21FN2O3/c1-14-12-16(2-4-18(14)22)20(25)23-7-9-24(10-8-23)21(26)17-3-5-19-15(13-17)6-11-27-19/h2-5,12-13H,6-11H2,1H3
InChIKeyDUOKSKJWXHUPBC-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.67
Rot. Bonds2

About [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone

[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 110814917) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID110814917
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)ccc1F
InChIInChI=1S/C21H21FN2O3/c1-14-12-16(2-4-18(14)22)20(25)23-7-9-24(10-8-23)21(26)17-3-5-19-15(13-17)6-11-27-19/h2-5,12-13H,6-11H2,1H3
InChIKeyDUOKSKJWXHUPBC-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802210
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
2,3-dihydro-1-benzofuran-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 37439719
4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazine-1-sulfonamide
CID 62199773
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
3,4-dihydro-2H-chromen-6-yl-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802138
2,3-dihydro-1-benzofuran-5-yl-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110814974
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161128
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone (CID 110814917) is [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccc4c(c3)CCO4)CC2)ccc1F.
What is the InChIKey of [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is DUOKSKJWXHUPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-14-12-16(2-4-18(14)22)20(25)23-7-9-24(10-8-23)21(26)17-3-5-19-15(13-17)6-11-27-19/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone?
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 368.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 110814917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).