3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone

C15H14N2O4 — CID 102950039

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone
SMILESCOc1cc(C(=O)c2ccc3c(c2)OCCCO3)ncn1
InChIInChI=1S/C15H14N2O4/c1-19-14-8-11(16-9-17-14)15(18)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyFJMCTURLPUPZPB-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.88
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone (PubChem CID 102950039) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone
PubChem CID102950039
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone
SMILESCOc1cc(C(=O)c2ccc3c(c2)OCCCO3)ncn1
InChIInChI=1S/C15H14N2O4/c1-19-14-8-11(16-9-17-14)15(18)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyFJMCTURLPUPZPB-UHFFFAOYSA-N
XLogP1.88
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
(4-tert-butylphenyl)-(6-methoxypyrimidin-4-yl)methanone
CID 102949992
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-fluoro-2-pyridinyl)methanone
CID 79722939
2,3-dihydro-1-benzofuran-7-yl-(6-methoxypyrimidin-4-yl)methanone
CID 102950163
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxypropan-1-one
CID 62791958
[2-(aminomethyl)-4-pyridinyl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116601856
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methoxy-3-pyridinyl)methanone
CID 115793344
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18167334
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
N-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17466734
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone (CID 102950039) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone is COc1cc(C(=O)c2ccc3c(c2)OCCCO3)ncn1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone?
The InChIKey is FJMCTURLPUPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-19-14-8-11(16-9-17-14)15(18)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxypyrimidin-4-yl)methanone has a molecular weight of 286.29 g/mol, XLogP of 1.88, 3 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-(6-methoxypyrimidin-4-yl)methanone is sourced from PubChem (CID 102950039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).