7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H22Cl2O2 — CID 106828451

IUPAC7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1
InChIInChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3
InChIKeyXIWZZYOEIIRFSQ-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.75
Rot. Bonds2

About 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 106828451) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID106828451
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1
InChIInChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3
InChIKeyXIWZZYOEIIRFSQ-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-8-[chloro-(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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
7-chloro-8-(1-chloro-2-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433122
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684046
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828488
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 106828451) is 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is CC1(C(Cl)c2cc3c(cc2Cl)OCCCO3)CCCCC1.
What is the InChIKey of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is XIWZZYOEIIRFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-17(6-3-2-4-7-17)16(19)12-10-14-15(11-13(12)18)21-9-5-8-20-14/h10-11,16H,2-9H2,1H3.
What are the key properties of 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 329.27 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[chloro-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 106828451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).