(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C26H36FNO3S — CID 11518284

IUPAC(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C26H36FNO3S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-13-21(28(3)4)17-22(23)24(25(26)29)19-9-11-20(27)12-10-19/h9-14,17,24-25,29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1
InChIKeyFGCHDKDNKUEPFV-JWQCQUIFSA-N
MW461.64 g/mol
LogP5.54
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11518284) has the molecular formula C26H36FNO3S and a molecular weight of 461.64 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11518284
Molecular FormulaC26H36FNO3S
Molecular Weight461.64 g/mol
Exact Mass461.24
IUPAC Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C26H36FNO3S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-13-21(28(3)4)17-22(23)24(25(26)29)19-9-11-20(27)12-10-19/h9-14,17,24-25,29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1
InChIKeyFGCHDKDNKUEPFV-JWQCQUIFSA-N
XLogP5.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11518284) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is FGCHDKDNKUEPFV-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H36FNO3S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-13-21(28(3)4)17-22(23)24(25(26)29)19-9-11-20(27)12-10-19/h9-14,17,24-25,29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 461.64 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11518284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).