6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C22H17FN2O2S — CID 58872322

IUPAC6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)14-11-12-20-18(13-14)24-21(15-7-3-5-9-17(15)23)16-8-4-6-10-19(16)28-20/h3-13H,1-2H3
InChIKeyKIWOEQKZNSKAMR-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.09
Rot. Bonds3

About 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872322) has the molecular formula C22H17FN2O2S and a molecular weight of 392.46 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872322
Molecular FormulaC22H17FN2O2S
Molecular Weight392.46 g/mol
Exact Mass392.10
IUPAC Name6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCON(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
InChIInChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)14-11-12-20-18(13-14)24-21(15-7-3-5-9-17(15)23)16-8-4-6-10-19(16)28-20/h3-13H,1-2H3
InChIKeyKIWOEQKZNSKAMR-UHFFFAOYSA-N
XLogP5.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872322) is 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CON(C)C(=O)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2.
What is the InChIKey of 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KIWOEQKZNSKAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O2S/c1-25(27-2)22(26)14-11-12-20-18(13-14)24-21(15-7-3-5-9-17(15)23)16-8-4-6-10-19(16)28-20/h3-13H,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).