8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

C17H22BrClO2 — CID 63444731

IUPAC8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Br)CCC1CCCC1)OCCCO2
InChIInChI=1S/C17H22BrClO2/c18-14(7-6-12-4-1-2-5-12)13-10-16-17(11-15(13)19)21-9-3-8-20-16/h10-12,14H,1-9H2
InChIKeyQLUMIIVKYGFHEQ-UHFFFAOYSA-N
MW373.72 g/mol
LogP5.91
Rot. Bonds4

About 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63444731) has the molecular formula C17H22BrClO2 and a molecular weight of 373.72 g/mol. Its IUPAC name is 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63444731
Molecular FormulaC17H22BrClO2
Molecular Weight373.72 g/mol
Exact Mass372.05
IUPAC Name8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1C(Br)CCC1CCCC1)OCCCO2
InChIInChI=1S/C17H22BrClO2/c18-14(7-6-12-4-1-2-5-12)13-10-16-17(11-15(13)19)21-9-3-8-20-16/h10-12,14H,1-9H2
InChIKeyQLUMIIVKYGFHEQ-UHFFFAOYSA-N
XLogP5.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1-bromo-3-cyclohexylpropyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444656
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-chloro-8-[chloro(cyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433297
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
7-[1-bromo-2-(oxolan-2-yl)ethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 65158318
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
6-chloro-7-[1-chloro-3-(oxan-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 63951582
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577

Frequently Asked Questions

What is the IUPAC name of 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (CID 63444731) is 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1C(Br)CCC1CCCC1)OCCCO2.
What is the InChIKey of 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is QLUMIIVKYGFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO2/c18-14(7-6-12-4-1-2-5-12)13-10-16-17(11-15(13)19)21-9-3-8-20-16/h10-12,14H,1-9H2.
What are the key properties of 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 373.72 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-bromo-3-cyclopentylpropyl)-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63444731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).