3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol

C14H16N2O3 — CID 107978320

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
SMILESCn1cnc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C14H16N2O3/c1-16-8-11(15-9-16)14(17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9,14,17H,2,5-6H2,1H3
InChIKeyLIDFUGZUOZDDAS-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol (PubChem CID 107978320) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
PubChem CID107978320
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol
SMILESCn1cnc(C(O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C14H16N2O3/c1-16-8-11(15-9-16)14(17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9,14,17H,2,5-6H2,1H3
InChIKeyLIDFUGZUOZDDAS-UHFFFAOYSA-N
XLogP1.66
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(1-methylimidazol-4-yl)methanamine
CID 107974922
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(6-methoxy-2-pyridinyl)methanol
CID 103348038
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methyl-3-pyridinyl)methanol
CID 105094321
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-methylimidazole-4-sulfonamide
CID 119099582
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methylpyrimidin-4-yl)methanol
CID 115527889
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646519
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(1H-pyrazol-4-yl)methanol
CID 114993128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol (CID 107978320) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol is Cn1cnc(C(O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol?
The InChIKey is LIDFUGZUOZDDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-8-11(15-9-16)14(17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9,14,17H,2,5-6H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol has a molecular weight of 260.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylimidazol-4-yl)methanol is sourced from PubChem (CID 107978320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).