7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol

C17H18BrNO2 — CID 19031292

IUPAC7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol
SMILESCC1(C)COc2ccc(Br)cc2C(O)(c2cccnc2)C1
InChIInChI=1S/C17H18BrNO2/c1-16(2)10-17(20,12-4-3-7-19-9-12)14-8-13(18)5-6-15(14)21-11-16/h3-9,20H,10-11H2,1-2H3
InChIKeyABMHAXWCMBGXSR-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.89
Rot. Bonds1

About 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol

7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol (PubChem CID 19031292) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol
PubChem CID19031292
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol
SMILESCC1(C)COc2ccc(Br)cc2C(O)(c2cccnc2)C1
InChIInChI=1S/C17H18BrNO2/c1-16(2)10-17(20,12-4-3-7-19-9-12)14-8-13(18)5-6-15(14)21-11-16/h3-9,20H,10-11H2,1-2H3
InChIKeyABMHAXWCMBGXSR-UHFFFAOYSA-N
XLogP3.89
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol?
The IUPAC name of 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol (CID 19031292) is 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol.
What is the SMILES notation for 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol?
The canonical SMILES for 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol is CC1(C)COc2ccc(Br)cc2C(O)(c2cccnc2)C1.
What is the InChIKey of 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol?
The InChIKey is ABMHAXWCMBGXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-16(2)10-17(20,12-4-3-7-19-9-12)14-8-13(18)5-6-15(14)21-11-16/h3-9,20H,10-11H2,1-2H3.
What are the key properties of 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol?
7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol has a molecular weight of 348.24 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-5-pyridin-3-yl-2,4-dihydro-1-benzoxepin-5-ol is sourced from PubChem (CID 19031292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).