1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone

C28H28N2O3 — CID 2815524

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H28N2O3/c31-25(20-10-11-26-27(18-20)33-17-5-16-32-26)19-29-12-14-30(15-13-29)28-23-8-3-1-6-21(23)22-7-2-4-9-24(22)28/h1-4,6-11,18,28H,5,12-17,19H2
InChIKeyUASDOACVFQPUOO-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.42
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone (PubChem CID 2815524) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone
PubChem CID2815524
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C28H28N2O3/c31-25(20-10-11-26-27(18-20)33-17-5-16-32-26)19-29-12-14-30(15-13-29)28-23-8-3-1-6-21(23)22-7-2-4-9-24(22)28/h1-4,6-11,18,28H,5,12-17,19H2
InChIKeyUASDOACVFQPUOO-UHFFFAOYSA-N
XLogP4.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-phenylethanone
CID 2814694
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(9H-fluoren-9-yl)piperidin-4-yl]methanone
CID 52679341
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
N-benzyl-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazine-1-carboxamide
CID 110368764
2-(4-cyclopropylpiperazin-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 61440412
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368755

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone (CID 2815524) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone is O=C(CN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone?
The InChIKey is UASDOACVFQPUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-25(20-10-11-26-27(18-20)33-17-5-16-32-26)19-29-12-14-30(15-13-29)28-23-8-3-1-6-21(23)22-7-2-4-9-24(22)28/h1-4,6-11,18,28H,5,12-17,19H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone has a molecular weight of 440.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).