(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C52H70F3NO6S2 — CID 161240935

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 161240935) has the molecular formula C52H70F3NO6S2 and a molecular weight of 926.26 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-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)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• PubChem CID: 161240935
• Molecular Formula: C52H70F3NO6S2
• Molecular Weight: 926.26 g/mol
• Exact Mass: 925.46
• IUPAC Name: (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2c(C)cc(F)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2c(C)cc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
• InChI: InChI=1S/C27H38FNO3S.C25H32F2O3S/c1-6-8-14-27(15-9-7-2)18-33(31,32)25-19(3)16-22(29(4)5)17-23(25)24(26(27)30)20-10-12-21(28)13-11-20;1-4-6-12-25(13-7-5-2)16-31(29,30)23-17(3)14-20(27)15-21(23)22(24(25)28)18-8-10-19(26)11-9-18/h10-13,16-17,24,26,30H,6-9,14-15,18H2,1-5H3;8-11,14-15,22,24,28H,4-7,12-13,16H2,1-3H3/t24-,26-;22-,24-/m11/s1
• InChIKey: UZZJGSLSRHLHJZ-GEOJFDLLSA-N
• XLogP: 11.77
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.26
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-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)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 161240935) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-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)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-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)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2c(C)cc(F)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.CCCCC1(CCCC)CS(=O)(=O)c2c(C)cc(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)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

The InChIKey is UZZJGSLSRHLHJZ-GEOJFDLLSA-N. The full InChI is InChI=1S/C27H38FNO3S.C25H32F2O3S/c1-6-8-14-27(15-9-7-2)18-33(31,32)25-19(3)16-22(29(4)5)17-23(25)24(26(27)30)20-10-12-21(28)13-11-20;1-4-6-12-25(13-7-5-2)16-31(29,30)23-17(3)14-20(27)15-21(23)22(24(25)28)18-8-10-19(26)11-9-18/h10-13,16-17,24,26,30H,6-9,14-15,18H2,1-5H3;8-11,14-15,22,24,28H,4-7,12-13,16H2,1-3H3/t24-,26-;22-,24-/m11/s1.

What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 926.26 g/mol, XLogP of 11.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-fluorophenyl)-9-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 161240935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).