6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine

C18H20O2 — CID 102077062

IUPAC6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine
SMILES[2H]C1(CCCCC)Oc2ccccc2-c2ccccc2O1
InChIInChI=1S/C18H20O2/c1-2-3-4-13-18-19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20-18/h5-12,18H,2-4,13H2,1H3/i18D
InChIKeyTVJABODBLVWHHP-VAAKKRCDSA-N
MW269.36 g/mol
LogP5.03
Rot. Bonds4

About 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine

6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine (PubChem CID 102077062) has the molecular formula C18H20O2 and a molecular weight of 269.36 g/mol. Its IUPAC name is 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine.

Molecular Properties

Compound Name6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine
PubChem CID102077062
Molecular FormulaC18H20O2
Molecular Weight269.36 g/mol
Exact Mass269.15
IUPAC Name6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine
SMILES[2H]C1(CCCCC)Oc2ccccc2-c2ccccc2O1
InChIInChI=1S/C18H20O2/c1-2-3-4-13-18-19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20-18/h5-12,18H,2-4,13H2,1H3/i18D
InChIKeyTVJABODBLVWHHP-VAAKKRCDSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-deuterio-6-pentylbenzo[d][1,3]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

9-nonyl-9H-fluorene
CID 22568532
(2S)-2-undecyl-3,1-benzoxathiin-4-one
CID 98093388
11-undecyl-5H-benzo[d][1,3]benzodioxocine
CID 102512718
(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
CID 162820158
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
4-methylidene-3-octylisochromen-1-one
CID 10826080
2-heptyl-3-(2-hydroxyphenyl)-2H-furan-5-one
CID 141028984
methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
CID 23465660
2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
CID 86212480
(3S,4S)-3,4-dipentyl-3,4-dihydro-2H-chromene
CID 69084900
2-propyl-1,3-benzodioxole;hydrochloride
CID 172752983

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine?
The IUPAC name of 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine (CID 102077062) is 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine.
What is the SMILES notation for 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine?
The canonical SMILES for 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine is [2H]C1(CCCCC)Oc2ccccc2-c2ccccc2O1.
What is the InChIKey of 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine?
The InChIKey is TVJABODBLVWHHP-VAAKKRCDSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-3-4-13-18-19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20-18/h5-12,18H,2-4,13H2,1H3/i18D.
What are the key properties of 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine?
6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine has a molecular weight of 269.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine is sourced from PubChem (CID 102077062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).