3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

C24H32FNO3S — CID 59925766

IUPAC3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C24H32FNO3S/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(29-3)12-10-20)22-16-19(25)8-13-23(22)30(27,28)18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3
InChIKeyOZIMHQQGISHCEI-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.13
Rot. Bonds8

About 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide

3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 59925766) has the molecular formula C24H32FNO3S and a molecular weight of 433.59 g/mol. Its IUPAC name is 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID59925766
Molecular FormulaC24H32FNO3S
Molecular Weight433.59 g/mol
Exact Mass433.21
IUPAC Name3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(F)ccc2S(=O)(=O)C1
InChIInChI=1S/C24H32FNO3S/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(29-3)12-10-20)22-16-19(25)8-13-23(22)30(27,28)18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3
InChIKeyOZIMHQQGISHCEI-UHFFFAOYSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 59925766) is 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is CCCCC1(CCCC)CN(c2ccc(OC)cc2)c2cc(F)ccc2S(=O)(=O)C1.
What is the InChIKey of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is OZIMHQQGISHCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO3S/c1-4-6-14-24(15-7-5-2)17-26(20-9-11-21(29-3)12-10-20)22-16-19(25)8-13-23(22)30(27,28)18-24/h8-13,16H,4-7,14-15,17-18H2,1-3H3.
What are the key properties of 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide?
3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 433.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-7-fluoro-5-(4-methoxyphenyl)-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 59925766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).