3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H20N4O3 — CID 27647571

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-17(14-3-4-15-16(13-14)25-12-2-11-24-15)21-7-9-22(10-8-21)18-19-5-1-6-20-18/h1,3-6,13H,2,7-12H2
InChIKeyUBNGVMBUJJJBMG-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.60
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 27647571) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID27647571
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H20N4O3/c23-17(14-3-4-15-16(13-14)25-12-2-11-24-15)21-7-9-22(10-8-21)18-19-5-1-6-20-18/h1,3-6,13H,2,7-12H2
InChIKeyUBNGVMBUJJJBMG-UHFFFAOYSA-N
XLogP1.60
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808457
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
morpholin-4-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109082844
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
CID 4870859
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1,3-benzodioxol-5-yl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 36723255

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 27647571) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is UBNGVMBUJJJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(14-3-4-15-16(13-14)25-12-2-11-24-15)21-7-9-22(10-8-21)18-19-5-1-6-20-18/h1,3-6,13H,2,7-12H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 340.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 27647571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).