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

C25H26ClN3O3 — CID 55513223

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C25H26ClN3O3/c26-21-14-18(15-22-25(21)32-13-3-12-31-22)16-23(30)29-10-8-28(9-11-29)17-20-5-1-4-19-6-2-7-27-24(19)20/h1-2,4-7,14-15H,3,8-13,16-17H2
InChIKeyIQJAEQJSUCSLJY-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.94
Rot. Bonds4

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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 55513223) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone
PubChem CID55513223
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C25H26ClN3O3/c26-21-14-18(15-22-25(21)32-13-3-12-31-22)16-23(30)29-10-8-28(9-11-29)17-20-5-1-4-19-6-2-7-27-24(19)20/h1-2,4-7,14-15H,3,8-13,16-17H2
InChIKeyIQJAEQJSUCSLJY-UHFFFAOYSA-N
XLogP3.94
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone 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

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55445888
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 34227289
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-quinolin-8-ylethyl)acetamide
CID 17488428
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
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
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
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-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 55716574
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167825411
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226690

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone (CID 55513223) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2cccc3cccnc23)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is IQJAEQJSUCSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c26-21-14-18(15-22-25(21)32-13-3-12-31-22)16-23(30)29-10-8-28(9-11-29)17-20-5-1-4-19-6-2-7-27-24(19)20/h1-2,4-7,14-15H,3,8-13,16-17H2.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 451.95 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-(quinolin-8-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55513223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).