2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C20H24BrN3O3 — CID 55832371

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESOC(CN1CCN(c2ccc(Br)cn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24BrN3O3/c21-16-3-5-20(22-13-16)24-8-6-23(7-9-24)14-17(25)15-2-4-18-19(12-15)27-11-1-10-26-18/h2-5,12-13,17,25H,1,6-11,14H2
InChIKeyNICYLCJRHIWYSI-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.86
Rot. Bonds4

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 55832371) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID55832371
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESOC(CN1CCN(c2ccc(Br)cn2)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24BrN3O3/c21-16-3-5-20(22-13-16)24-8-6-23(7-9-24)14-17(25)15-2-4-18-19(12-15)27-11-1-10-26-18/h2-5,12-13,17,25H,1,6-11,14H2
InChIKeyNICYLCJRHIWYSI-UHFFFAOYSA-N
XLogP2.86
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 16673525
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 47069555
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]hex-5-en-2-ol
CID 97321060
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 55832371) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is OC(CN1CCN(c2ccc(Br)cn2)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is NICYLCJRHIWYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c21-16-3-5-20(22-13-16)24-8-6-23(7-9-24)14-17(25)15-2-4-18-19(12-15)27-11-1-10-26-18/h2-5,12-13,17,25H,1,6-11,14H2.
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 434.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 55832371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).