3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

C23H30FNO3S — CID 146268783

IUPAC3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30FNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyKEWBZROZKDHIGU-UHFFFAOYSA-N
MW419.56 g/mol
LogP5.82
Rot. Bonds7

About 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol

3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (PubChem CID 146268783) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
PubChem CID146268783
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1
InChIInChI=1S/C23H30FNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3
InChIKeyKEWBZROZKDHIGU-UHFFFAOYSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-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 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The IUPAC name of 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol (CID 146268783) is 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The canonical SMILES for 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is CCCCC1(CCCC)CN(c2ccccc2)c2cc(F)c(O)cc2S(=O)(=O)C1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
The InChIKey is KEWBZROZKDHIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-3-5-12-23(13-6-4-2)16-25(18-10-8-7-9-11-18)20-14-19(24)21(26)15-22(20)29(27,28)17-23/h7-11,14-15,26H,3-6,12-13,16-17H2,1-2H3.
What are the key properties of 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol?
3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol has a molecular weight of 419.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol is sourced from PubChem (CID 146268783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).