1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol

C21H28N4O3 — CID 46981923

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1
InChIInChI=1S/C21H28N4O3/c1-15-12-21(23-16(2)22-15)25-8-6-24(7-9-25)14-18(26)17-4-5-19-20(13-17)28-11-3-10-27-19/h4-5,12-13,18,26H,3,6-11,14H2,1-2H3
InChIKeyYEKLPBORTMUIMQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol (PubChem CID 46981923) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
PubChem CID46981923
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESCc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1
InChIInChI=1S/C21H28N4O3/c1-15-12-21(23-16(2)22-15)25-8-6-24(7-9-25)14-18(26)17-4-5-19-20(13-17)28-11-3-10-27-19/h4-5,12-13,18,26H,3,6-11,14H2,1-2H3
InChIKeyYEKLPBORTMUIMQ-UHFFFAOYSA-N
XLogP2.11
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 16673525
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 55832371
1-(3-chlorophenyl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 111476797
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 47069555
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanol
CID 7189234
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 46673971
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
(1R)-2-[4-(6-chloro-2-methylpyrimidin-4-yl)piperazin-1-yl]-1-phenylethanol
CID 95314204
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol (CID 46981923) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol is Cc1cc(N2CCN(CC(O)c3ccc4c(c3)OCCCO4)CC2)nc(C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol?
The InChIKey is YEKLPBORTMUIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-12-21(23-16(2)22-15)25-8-6-24(7-9-25)14-18(26)17-4-5-19-20(13-17)28-11-3-10-27-19/h4-5,12-13,18,26H,3,6-11,14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol has a molecular weight of 384.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 46981923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).