7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid

C21H23FINO4S — CID 142431685

IUPAC7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid
SMILESCN1c2ccccc2C(CCCCCCC(=O)O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C21H23FINO4S/c1-24-19-10-7-6-9-15(19)14(8-4-2-3-5-11-21(25)26)16-12-17(22)18(23)13-20(16)29(24,27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,25,26)
InChIKeyYWFFENFRDHHFCJ-UHFFFAOYSA-N
MW531.39 g/mol
LogP5.13
Rot. Bonds7

About 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid

7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid (PubChem CID 142431685) has the molecular formula C21H23FINO4S and a molecular weight of 531.39 g/mol. Its IUPAC name is 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid
PubChem CID142431685
Molecular FormulaC21H23FINO4S
Molecular Weight531.39 g/mol
Exact Mass531.04
IUPAC Name7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid
SMILESCN1c2ccccc2C(CCCCCCC(=O)O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C21H23FINO4S/c1-24-19-10-7-6-9-15(19)14(8-4-2-3-5-11-21(25)26)16-12-17(22)18(23)13-20(16)29(24,27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,25,26)
InChIKeyYWFFENFRDHHFCJ-UHFFFAOYSA-N
XLogP5.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid?
The IUPAC name of 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid (CID 142431685) is 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid.
What is the SMILES notation for 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid?
The canonical SMILES for 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid is CN1c2ccccc2C(CCCCCCC(=O)O)c2cc(F)c(I)cc2S1(=O)=O.
What is the InChIKey of 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid?
The InChIKey is YWFFENFRDHHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FINO4S/c1-24-19-10-7-6-9-15(19)14(8-4-2-3-5-11-21(25)26)16-12-17(22)18(23)13-20(16)29(24,27)28/h6-7,9-10,12-14H,2-5,8,11H2,1H3,(H,25,26).
What are the key properties of 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid?
7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid has a molecular weight of 531.39 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)heptanoic acid is sourced from PubChem (CID 142431685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).