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

C23H25ClN2O5 — CID 34227289

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25ClN2O5/c24-18-10-17(12-21-23(18)29-9-1-8-28-21)13-22(27)26-6-4-25(5-7-26)14-16-2-3-19-20(11-16)31-15-30-19/h2-3,10-12H,1,4-9,13-15H2
InChIKeyRUAUPUXMWPXBNV-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.12
Rot. Bonds4

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

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone (PubChem CID 34227289) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
PubChem CID34227289
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25ClN2O5/c24-18-10-17(12-21-23(18)29-9-1-8-28-21)13-22(27)26-6-4-25(5-7-26)14-16-2-3-19-20(11-16)31-15-30-19/h2-3,10-12H,1,4-9,13-15H2
InChIKeyRUAUPUXMWPXBNV-UHFFFAOYSA-N
XLogP3.12
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(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-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
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-(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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 25388525
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The IUPAC name of 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) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone is O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The InChIKey is RUAUPUXMWPXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c24-18-10-17(12-21-23(18)29-9-1-8-28-21)13-22(27)26-6-4-25(5-7-26)14-16-2-3-19-20(11-16)31-15-30-19/h2-3,10-12H,1,4-9,13-15H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone has a molecular weight of 444.92 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone is sourced from PubChem (CID 34227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).