2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine

C17H18FNOS — CID 12522516

IUPAC2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C17H18FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3
InChIKeyHLKNYQLUSQOYAR-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.17
Rot. Bonds4

About 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine

2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine (PubChem CID 12522516) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
PubChem CID12522516
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C17H18FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3
InChIKeyHLKNYQLUSQOYAR-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine with MolForge

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Related Compounds

(3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
CID 5353833
Desmethyldoxepin hydrochloride
CID 6433350
(3E)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
CID 6433351
Nordoxepin
CID 4535
Fluradoline
CID 6917740
2-((4-Ethoxyphenyl)Diphenylmethylthio)Ethanamine
CID 71582936
2-[(3-Fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
CID 71719341
2-[(2-Fluoro-4-methoxyphenyl)-diphenylmethyl]sulfanylethanamine
CID 71719940
3-(11h-Dibenzo[b,f][1,4]oxathiepin-11-yl)-n-methylpropan-1-amine
CID 54859
Ethanamine, N,N-dimethyl-2-((2-methyl-6,11-dihydrodibenz(b,e)oxepin-11-yl)thio)-
CID 3041619
Ethanamine, N,N-diethyl-2-((4-methyl-6,11-dihydrodibenz(b,e)oxepin-11-yl)thio)-
CID 3071307
Ethanamine, N,N-diethyl-2-((2-ethyl-6,11-dihydrodibenz(b,e)oxepin-11-yl)thio)-
CID 3071309

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
The IUPAC name of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine (CID 12522516) is 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine.
What is the SMILES notation for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
The canonical SMILES for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine is CNCCSC1Cc2ccccc2Oc2ccc(F)cc21.
What is the InChIKey of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
The InChIKey is HLKNYQLUSQOYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3.
What are the key properties of 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine has a molecular weight of 303.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine is sourced from PubChem (CID 12522516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).