2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C24H27ClN2O3 — CID 55446011

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27ClN2O3/c25-21-16-20(17-22-24(21)30-15-5-14-29-22)18-23(28)27-12-10-26(11-13-27)9-4-8-19-6-2-1-3-7-19/h1-4,6-8,16-17H,5,9-15,18H2/b8-4+
InChIKeyFZTRDQKCYNKNQO-XBXARRHUSA-N
MW426.94 g/mol
LogP3.90
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 55446011) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
PubChem CID55446011
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H27ClN2O3/c25-21-16-20(17-22-24(21)30-15-5-14-29-22)18-23(28)27-12-10-26(11-13-27)9-4-8-19-6-2-1-3-7-19/h1-4,6-8,16-17H,5,9-15,18H2/b8-4+
InChIKeyFZTRDQKCYNKNQO-XBXARRHUSA-N
XLogP3.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55445888
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone
CID 55513223
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 55716574
2-(4-hydroxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 78804110
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495723
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
4-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715809
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55501738

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 55446011) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The InChIKey is FZTRDQKCYNKNQO-XBXARRHUSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c25-21-16-20(17-22-24(21)30-15-5-14-29-22)18-23(28)27-12-10-26(11-13-27)9-4-8-19-6-2-1-3-7-19/h1-4,6-8,16-17H,5,9-15,18H2/b8-4+.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 426.94 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55446011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).