(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

C25H33FO3S — CID 11112861

IUPAC(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)c2ccc(F)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28)22-13-10-19(26)16-21(22)23(24(25)27)18-8-11-20(29-3)12-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-,30?/m1/s1
InChIKeyXALNWVYWJHXOKM-JGTWLXFQSA-N
MW432.60 g/mol
LogP5.82
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (PubChem CID 11112861) has the molecular formula C25H33FO3S and a molecular weight of 432.60 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
PubChem CID11112861
Molecular FormulaC25H33FO3S
Molecular Weight432.60 g/mol
Exact Mass432.21
IUPAC Name(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)c2ccc(F)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIInChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28)22-13-10-19(26)16-21(22)23(24(25)27)18-8-11-20(29-3)12-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-,30?/m1/s1
InChIKeyXALNWVYWJHXOKM-JGTWLXFQSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (CID 11112861) is (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)c2ccc(F)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The InChIKey is XALNWVYWJHXOKM-JGTWLXFQSA-N. The full InChI is InChI=1S/C25H33FO3S/c1-4-6-14-25(15-7-5-2)17-30(28)22-13-10-19(26)16-21(22)23(24(25)27)18-8-11-20(29-3)12-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-,30?/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol has a molecular weight of 432.60 g/mol, XLogP of 5.82, 8 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-7-fluoro-5-(4-methoxyphenyl)-1-oxo-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is sourced from PubChem (CID 11112861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).