3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one

C24H30N2O4 — CID 86945383

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCCCO2)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O4/c27-21(20-5-2-1-3-6-20)18-25-11-13-26(14-12-25)24(28)10-8-19-7-9-22-23(17-19)30-16-4-15-29-22/h1-3,5-7,9,17,21,27H,4,8,10-16,18H2
InChIKeyNBYYILZHYMQZGY-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.66
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 86945383) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID86945383
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCCCO2)N1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C24H30N2O4/c27-21(20-5-2-1-3-6-20)18-25-11-13-26(14-12-25)24(28)10-8-19-7-9-22-23(17-19)30-16-4-15-29-22/h1-3,5-7,9,17,21,27H,4,8,10-16,18H2
InChIKeyNBYYILZHYMQZGY-UHFFFAOYSA-N
XLogP2.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 95311755
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95334915
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111
N-benzyl-2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazin-1-yl]acetamide
CID 16603881
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-phenylethanone
CID 94085003
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one (CID 86945383) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCCCO2)N1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is NBYYILZHYMQZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-21(20-5-2-1-3-6-20)18-25-11-13-26(14-12-25)24(28)10-8-19-7-9-22-23(17-19)30-16-4-15-29-22/h1-3,5-7,9,17,21,27H,4,8,10-16,18H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 86945383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).