(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C19H21FO4S — CID 59109037

IUPAC(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCOc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2O)cc1F
InChIInChI=1S/C19H21FO4S/c1-19(2)11-25(22,23)16-7-5-4-6-13(16)17(18(19)21)12-8-9-15(24-3)14(20)10-12/h4-10,17-18,21H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyJSCDHBAIHMNKNW-QZTJIDSGSA-N
MW364.44 g/mol
LogP3.14
Rot. Bonds2

About (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59109037) has the molecular formula C19H21FO4S and a molecular weight of 364.44 g/mol. Its IUPAC name is (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59109037
Molecular FormulaC19H21FO4S
Molecular Weight364.44 g/mol
Exact Mass364.11
IUPAC Name(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCOc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2O)cc1F
InChIInChI=1S/C19H21FO4S/c1-19(2)11-25(22,23)16-7-5-4-6-13(16)17(18(19)21)12-8-9-15(24-3)14(20)10-12/h4-10,17-18,21H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyJSCDHBAIHMNKNW-QZTJIDSGSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59109037) is (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is COc1ccc([C@@H]2c3ccccc3S(=O)(=O)CC(C)(C)[C@@H]2O)cc1F.
What is the InChIKey of (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is JSCDHBAIHMNKNW-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21FO4S/c1-19(2)11-25(22,23)16-7-5-4-6-13(16)17(18(19)21)12-8-9-15(24-3)14(20)10-12/h4-10,17-18,21H,11H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 364.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59109037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).