(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine

C16H14F2O2S — CID 10913859

IUPAC(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCO[C@@H]1c2cccc(F)c2Sc2c(F)cccc2[C@H]1OC
InChIInChI=1S/C16H14F2O2S/c1-19-13-9-5-3-7-11(17)15(9)21-16-10(14(13)20-2)6-4-8-12(16)18/h3-8,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyCSYCEGLKBXSXGX-ZIAGYGMSSA-N
MW308.35 g/mol
LogP4.50
Rot. Bonds2

About (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine

(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 10913859) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID10913859
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCO[C@@H]1c2cccc(F)c2Sc2c(F)cccc2[C@H]1OC
InChIInChI=1S/C16H14F2O2S/c1-19-13-9-5-3-7-11(17)15(9)21-16-10(14(13)20-2)6-4-8-12(16)18/h3-8,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyCSYCEGLKBXSXGX-ZIAGYGMSSA-N
XLogP4.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine 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 (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine (CID 10913859) is (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine is CO[C@@H]1c2cccc(F)c2Sc2c(F)cccc2[C@H]1OC.
What is the InChIKey of (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is CSYCEGLKBXSXGX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H14F2O2S/c1-19-13-9-5-3-7-11(17)15(9)21-16-10(14(13)20-2)6-4-8-12(16)18/h3-8,13-14H,1-2H3/t13-,14-/m1/s1.
What are the key properties of (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
(5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 308.35 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-1,10-difluoro-5,6-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 10913859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).