2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

C23H27FN2O4 — CID 86885851

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)C(C)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIInChI=1S/C23H27FN2O4/c1-16(18-4-6-21-22(14-18)30-12-11-29-21)23(27)26-9-7-25(8-10-26)15-17-3-5-20(28-2)19(24)13-17/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyGVHSZHTUIOKVPS-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.05
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 86885851) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID86885851
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)C(C)c3ccc4c(c3)OCCO4)CC2)cc1F
InChIInChI=1S/C23H27FN2O4/c1-16(18-4-6-21-22(14-18)30-12-11-29-21)23(27)26-9-7-25(8-10-26)15-17-3-5-20(28-2)19(24)13-17/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyGVHSZHTUIOKVPS-UHFFFAOYSA-N
XLogP3.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 46820723
N-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 24548040
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 46422062
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 45356192
N-[(2R)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51963357
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 31362141
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 31362194
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 24548053
N-[(2S)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 31329370

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one (CID 86885851) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is COc1ccc(CN2CCN(C(=O)C(C)c3ccc4c(c3)OCCO4)CC2)cc1F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is GVHSZHTUIOKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-16(18-4-6-21-22(14-18)30-12-11-29-21)23(27)26-9-7-25(8-10-26)15-17-3-5-20(28-2)19(24)13-17/h3-6,13-14,16H,7-12,15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 414.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86885851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).