3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol

C19H20FNO2S — CID 19367720

IUPAC3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2S(=O)CC1
InChIInChI=1S/C19H20FNO2S/c1-21(2)12-14-8-9-24(23)18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyHFHVDJAKXNHWJK-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.41
Rot. Bonds3

About 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol

3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol (PubChem CID 19367720) has the molecular formula C19H20FNO2S and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol
PubChem CID19367720
Molecular FormulaC19H20FNO2S
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol
SMILESCN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2S(=O)CC1
InChIInChI=1S/C19H20FNO2S/c1-21(2)12-14-8-9-24(23)18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3
InChIKeyHFHVDJAKXNHWJK-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol 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 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol (CID 19367720) is 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol is CN(C)CC1=C(c2cccc(O)c2)c2ccc(F)cc2S(=O)CC1.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol?
The InChIKey is HFHVDJAKXNHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S/c1-21(2)12-14-8-9-24(23)18-11-15(20)6-7-17(18)19(14)13-4-3-5-16(22)10-13/h3-7,10-11,22H,8-9,12H2,1-2H3.
What are the key properties of 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol?
3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol has a molecular weight of 345.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]-8-fluoro-1-oxo-2,3-dihydro-1λ4-benzothiepin-5-yl]phenol is sourced from PubChem (CID 19367720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).