1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone

C16H19ClN2O4 — CID 29202220

IUPAC1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H19ClN2O4/c1-11(20)18-3-5-19(6-4-18)16(21)12-9-13(17)15-14(10-12)22-7-2-8-23-15/h9-10H,2-8H2,1H3
InChIKeyMNFGWGSDZNAJJJ-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.81
Rot. Bonds1

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

1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone (PubChem CID 29202220) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
PubChem CID29202220
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H19ClN2O4/c1-11(20)18-3-5-19(6-4-18)16(21)12-9-13(17)15-14(10-12)22-7-2-8-23-15/h9-10H,2-8H2,1H3
InChIKeyMNFGWGSDZNAJJJ-UHFFFAOYSA-N
XLogP1.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
ethyl 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylate
CID 35512697
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[(2R)-2-ethylmorpholin-4-yl]methanone
CID 38000552
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
tert-butyl N-[1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidin-4-yl]carbamate
CID 56809137
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287038
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26309901
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 75467645
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46445991
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone (CID 29202220) is 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is MNFGWGSDZNAJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-11(20)18-3-5-19(6-4-18)16(21)12-9-13(17)15-14(10-12)22-7-2-8-23-15/h9-10H,2-8H2,1H3.
What are the key properties of 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone?
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 338.79 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 29202220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).