7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H23BrO2 — CID 106828488

IUPAC7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Br)c2ccc3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-17(8-3-2-4-9-17)16(18)13-6-7-14-15(12-13)20-11-5-10-19-14/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyMPQSPFUYQARPCT-UHFFFAOYSA-N
MW339.27 g/mol
LogP5.25
Rot. Bonds2

About 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 106828488) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID106828488
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Br)c2ccc3c(c2)OCCCO3)CCCCC1
InChIInChI=1S/C17H23BrO2/c1-17(8-3-2-4-9-17)16(18)13-6-7-14-15(12-13)20-11-5-10-19-14/h6-7,12,16H,2-5,8-11H2,1H3
InChIKeyMPQSPFUYQARPCT-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine with MolForge

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

Launch Full Analysis

Related Compounds

7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
6-[bromo-(1-methylcyclohexyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 106828477
3,4-dihydro-2H-chromen-6-yl-(1-methylcyclohexyl)methanol
CID 106828329
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
2,3-dihydro-1-benzofuran-5-yl-(1-methylcyclohexyl)methanol
CID 106828274
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 66476866

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 106828488) is 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is CC1(C(Br)c2ccc3c(c2)OCCCO3)CCCCC1.
What is the InChIKey of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is MPQSPFUYQARPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-17(8-3-2-4-9-17)16(18)13-6-7-14-15(12-13)20-11-5-10-19-14/h6-7,12,16H,2-5,8-11H2,1H3.
What are the key properties of 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 339.27 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 106828488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).