2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

C21H20ClFN2O4 — CID 42907001

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O4/c22-15-4-3-5-16(23)14(15)12-20(26)24-8-10-25(11-9-24)21(27)19-13-28-17-6-1-2-7-18(17)29-19/h1-7,19H,8-13H2
InChIKeySCUIQHCWIACRCR-UHFFFAOYSA-N
MW418.85 g/mol
LogP2.53
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 42907001) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID42907001
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C21H20ClFN2O4/c22-15-4-3-5-16(23)14(15)12-20(26)24-8-10-25(11-9-24)21(27)19-13-28-17-6-1-2-7-18(17)29-19/h1-7,19H,8-13H2
InChIKeySCUIQHCWIACRCR-UHFFFAOYSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
2-(2,3-dichlorophenoxy)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42986304
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
2-(2-chloro-6-fluorophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766383
4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24545406
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
2-(2-chloro-6-fluorophenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 78785496
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone (CID 42907001) is 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SCUIQHCWIACRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-15-4-3-5-16(23)14(15)12-20(26)24-8-10-25(11-9-24)21(27)19-13-28-17-6-1-2-7-18(17)29-19/h1-7,19H,8-13H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 418.85 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42907001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).