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

C21H24FIN2O4S — CID 142431643

IUPAC7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCN1c2ccccc2C(NCCCCCCC(=O)O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C21H24FIN2O4S/c1-25-18-9-6-5-8-14(18)21(24-11-7-3-2-4-10-20(26)27)15-12-16(22)17(23)13-19(15)30(25,28)29/h5-6,8-9,12-13,21,24H,2-4,7,10-11H2,1H3,(H,26,27)
InChIKeyUBCLDNALNJGXCE-UHFFFAOYSA-N
MW546.40 g/mol
LogP4.28
Rot. Bonds8

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

7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid (PubChem CID 142431643) has the molecular formula C21H24FIN2O4S and a molecular weight of 546.40 g/mol. Its IUPAC name is 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
PubChem CID142431643
Molecular FormulaC21H24FIN2O4S
Molecular Weight546.40 g/mol
Exact Mass546.05
IUPAC Name7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCN1c2ccccc2C(NCCCCCCC(=O)O)c2cc(F)c(I)cc2S1(=O)=O
InChIInChI=1S/C21H24FIN2O4S/c1-25-18-9-6-5-8-14(18)21(24-11-7-3-2-4-10-20(26)27)15-12-16(22)17(23)13-19(15)30(25,28)29/h5-6,8-9,12-13,21,24H,2-4,7,10-11H2,1H3,(H,26,27)
InChIKeyUBCLDNALNJGXCE-UHFFFAOYSA-N
XLogP4.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)amino]heptanoic acid?
The IUPAC name of 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid (CID 142431643) is 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]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)amino]heptanoic acid?
The canonical SMILES for 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid is CN1c2ccccc2C(NCCCCCCC(=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)amino]heptanoic acid?
The InChIKey is UBCLDNALNJGXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN2O4S/c1-25-18-9-6-5-8-14(18)21(24-11-7-3-2-4-10-20(26)27)15-12-16(22)17(23)13-19(15)30(25,28)29/h5-6,8-9,12-13,21,24H,2-4,7,10-11H2,1H3,(H,26,27).
What are the key properties of 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid?
7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid has a molecular weight of 546.40 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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)amino]heptanoic acid is sourced from PubChem (CID 142431643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).