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

C21H25BrN2O2S — CID 167113306

IUPAC7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCN1Sc2cc(Br)ccc2C(NCCCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C21H25BrN2O2S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)27-24)23-13-7-3-2-4-10-20(25)26/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
InChIKeyLLYVYLMZQZYFBJ-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.62
Rot. Bonds8

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

7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid (PubChem CID 167113306) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
PubChem CID167113306
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCN1Sc2cc(Br)ccc2C(NCCCCCCC(=O)O)c2ccccc21
InChIInChI=1S/C21H25BrN2O2S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)27-24)23-13-7-3-2-4-10-20(25)26/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
InChIKeyLLYVYLMZQZYFBJ-UHFFFAOYSA-N
XLogP5.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid?
The IUPAC name of 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid (CID 167113306) is 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid is CN1Sc2cc(Br)ccc2C(NCCCCCCC(=O)O)c2ccccc21.
What is the InChIKey of 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid?
The InChIKey is LLYVYLMZQZYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)27-24)23-13-7-3-2-4-10-20(25)26/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26).
What are the key properties of 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid?
7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid has a molecular weight of 449.41 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid is sourced from PubChem (CID 167113306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).