2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C21H27ClN2O4 — CID 134041986

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H27ClN2O4/c22-17-12-15(13-18-20(17)28-11-3-10-27-18)14-19(25)23-8-4-16(5-9-23)21(26)24-6-1-2-7-24/h12-13,16H,1-11,14H2
InChIKeyCTRHRORZWGHDEP-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.90
Rot. Bonds3

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 134041986) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID134041986
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C21H27ClN2O4/c22-17-12-15(13-18-20(17)28-11-3-10-27-18)14-19(25)23-8-4-16(5-9-23)21(26)24-6-1-2-7-24/h12-13,16H,1-11,14H2
InChIKeyCTRHRORZWGHDEP-UHFFFAOYSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55925437
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)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
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-(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-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55556489
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636684
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 134041986) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is CTRHRORZWGHDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4/c22-17-12-15(13-18-20(17)28-11-3-10-27-18)14-19(25)23-8-4-16(5-9-23)21(26)24-6-1-2-7-24/h12-13,16H,1-11,14H2.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 406.91 g/mol, XLogP of 2.90, 3 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-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134041986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).