2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

C18H18FNOS — CID 67474842

IUPAC2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H18FNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDUYVOKMKXLYPSC-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.37
Rot. Bonds4

About 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine (PubChem CID 67474842) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
PubChem CID67474842
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(F)cc21
InChIInChI=1S/C18H18FNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyDUYVOKMKXLYPSC-UHFFFAOYSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The IUPAC name of 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine (CID 67474842) is 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine is CN(C)CCOC1=Cc2ccccc2Sc2ccc(F)cc21.
What is the InChIKey of 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The InChIKey is DUYVOKMKXLYPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine has a molecular weight of 315.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine is sourced from PubChem (CID 67474842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).