(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

C19H21FO5S — CID 59097082

IUPAC(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCOc1ccc([C@@H]2c3ccc(O)cc3S(=O)(=O)CC(C)(C)[C@@H]2O)cc1F
InChIInChI=1S/C19H21FO5S/c1-19(2)10-26(23,24)16-9-12(21)5-6-13(16)17(18(19)22)11-4-7-15(25-3)14(20)8-11/h4-9,17-18,21-22H,10H2,1-3H3/t17-,18-/m1/s1
InChIKeyVGQKQMFSQZXWON-QZTJIDSGSA-N
MW380.44 g/mol
LogP2.85
Rot. Bonds2

About (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (PubChem CID 59097082) has the molecular formula C19H21FO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.

Molecular Properties

Compound Name(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
PubChem CID59097082
Molecular FormulaC19H21FO5S
Molecular Weight380.44 g/mol
Exact Mass380.11
IUPAC Name(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCOc1ccc([C@@H]2c3ccc(O)cc3S(=O)(=O)CC(C)(C)[C@@H]2O)cc1F
InChIInChI=1S/C19H21FO5S/c1-19(2)10-26(23,24)16-9-12(21)5-6-13(16)17(18(19)22)11-4-7-15(25-3)14(20)8-11/h4-9,17-18,21-22H,10H2,1-3H3/t17-,18-/m1/s1
InChIKeyVGQKQMFSQZXWON-QZTJIDSGSA-N
XLogP2.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol with MolForge

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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-benzothiepine-4,8-diol?
The IUPAC name of (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (CID 59097082) is (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.
What is the SMILES notation for (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The canonical SMILES for (4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is COc1ccc([C@@H]2c3ccc(O)cc3S(=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-benzothiepine-4,8-diol?
The InChIKey is VGQKQMFSQZXWON-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21FO5S/c1-19(2)10-26(23,24)16-9-12(21)5-6-13(16)17(18(19)22)11-4-7-15(25-3)14(20)8-11/h4-9,17-18,21-22H,10H2,1-3H3/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-benzothiepine-4,8-diol?
(4R,5R)-5-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol has a molecular weight of 380.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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-benzothiepine-4,8-diol is sourced from PubChem (CID 59097082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).