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

C24H30F2O3S — CID 11697828

IUPAC(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2c(F)cccc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C24H30F2O3S/c1-3-5-14-24(15-6-4-2)16-30(28,29)22-19(8-7-9-20(22)26)21(23(24)27)17-10-12-18(25)13-11-17/h7-13,21,23,27H,3-6,14-16H2,1-2H3/t21-,23-/m1/s1
InChIKeyRSDQMFHNXSBCKK-FYYLOGMGSA-N
MW436.56 g/mol
LogP5.61
Rot. Bonds7

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

(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11697828) has the molecular formula C24H30F2O3S and a molecular weight of 436.56 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11697828
Molecular FormulaC24H30F2O3S
Molecular Weight436.56 g/mol
Exact Mass436.19
IUPAC Name(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2c(F)cccc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C24H30F2O3S/c1-3-5-14-24(15-6-4-2)16-30(28,29)22-19(8-7-9-20(22)26)21(23(24)27)17-10-12-18(25)13-11-17/h7-13,21,23,27H,3-6,14-16H2,1-2H3/t21-,23-/m1/s1
InChIKeyRSDQMFHNXSBCKK-FYYLOGMGSA-N
XLogP5.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol 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 (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11697828) is (4R,5R)-3,3-dibutyl-9-fluoro-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-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2c(F)cccc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is RSDQMFHNXSBCKK-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H30F2O3S/c1-3-5-14-24(15-6-4-2)16-30(28,29)22-19(8-7-9-20(22)26)21(23(24)27)17-10-12-18(25)13-11-17/h7-13,21,23,27H,3-6,14-16H2,1-2H3/t21-,23-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 436.56 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11697828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).