(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol

C15H17BrN2O3 — CID 63976688

IUPAC(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
SMILESCCn1ccnc1C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H17BrN2O3/c1-2-18-5-4-17-15(18)13(19)10-8-11(16)14-12(9-10)20-6-3-7-21-14/h4-5,8-9,13,19H,2-3,6-7H2,1H3
InChIKeyUILAIEPTRGBADB-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.91
Rot. Bonds3

About (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol

(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol (PubChem CID 63976688) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
PubChem CID63976688
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
SMILESCCn1ccnc1C(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H17BrN2O3/c1-2-18-5-4-17-15(18)13(19)10-8-11(16)14-12(9-10)20-6-3-7-21-14/h4-5,8-9,13,19H,2-3,6-7H2,1H3
InChIKeyUILAIEPTRGBADB-UHFFFAOYSA-N
XLogP2.91
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol with MolForge

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79733351
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methylimidazol-2-yl)methanol
CID 63975992
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529126
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
CID 63970261
(4-bromo-5-chlorothiophen-2-yl)-(1-ethylimidazol-2-yl)methanol
CID 102830320
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79733728

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol?
The IUPAC name of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol (CID 63976688) is (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol.
What is the SMILES notation for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol?
The canonical SMILES for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol is CCn1ccnc1C(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol?
The InChIKey is UILAIEPTRGBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-2-18-5-4-17-15(18)13(19)10-8-11(16)14-12(9-10)20-6-3-7-21-14/h4-5,8-9,13,19H,2-3,6-7H2,1H3.
What are the key properties of (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol?
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol has a molecular weight of 353.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol is sourced from PubChem (CID 63976688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).