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

C25H33FO4S — CID 11633742

IUPAC(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C25H33FO4S/c1-4-6-14-25(15-7-5-2)17-31(28,29)22-13-12-20(30-3)16-21(22)23(24(25)27)18-8-10-19(26)11-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-/m1/s1
InChIKeyRQULZOWJJGSQJU-DNQXCXABSA-N
MW448.60 g/mol
LogP5.48
Rot. Bonds8

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

(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11633742) has the molecular formula C25H33FO4S and a molecular weight of 448.60 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11633742
Molecular FormulaC25H33FO4S
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Name(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C25H33FO4S/c1-4-6-14-25(15-7-5-2)17-31(28,29)22-13-12-20(30-3)16-21(22)23(24(25)27)18-8-10-19(26)11-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-/m1/s1
InChIKeyRQULZOWJJGSQJU-DNQXCXABSA-N
XLogP5.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.48
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-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11633742) is (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(OC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is RQULZOWJJGSQJU-DNQXCXABSA-N. The full InChI is InChI=1S/C25H33FO4S/c1-4-6-14-25(15-7-5-2)17-31(28,29)22-13-12-20(30-3)16-21(22)23(24(25)27)18-8-10-19(26)11-9-18/h8-13,16,23-24,27H,4-7,14-15,17H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 448.60 g/mol, XLogP of 5.48, 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-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11633742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).