2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine

C17H16FNOS — CID 6917740

IUPAC2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyLEBFQNREPOQDII-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.38
Rot. Bonds4

About 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine

2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine (PubChem CID 6917740) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
PubChem CID6917740
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Oc2ccc(F)cc21
InChIInChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyLEBFQNREPOQDII-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The IUPAC name of 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine (CID 6917740) is 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The canonical SMILES for 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine is CNCCSC1=Cc2ccccc2Oc2ccc(F)cc21.
What is the InChIKey of 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The InChIKey is LEBFQNREPOQDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine has a molecular weight of 301.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 6917740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).