6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C20H18FNOS — CID 3160385

IUPAC6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1
InChIInChI=1S/C20H18FNOS/c1-12-10-16-19(17(23)11-12)20(13-6-8-14(21)9-7-13)24-18-5-3-2-4-15(18)22-16/h2-9,12,20,22H,10-11H2,1H3
InChIKeyVIBQRHWTFZQAMS-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.34
Rot. Bonds1

About 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 3160385) has the molecular formula C20H18FNOS and a molecular weight of 339.44 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID3160385
Molecular FormulaC20H18FNOS
Molecular Weight339.44 g/mol
Exact Mass339.11
IUPAC Name6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1
InChIInChI=1S/C20H18FNOS/c1-12-10-16-19(17(23)11-12)20(13-6-8-14(21)9-7-13)24-18-5-3-2-4-15(18)22-16/h2-9,12,20,22H,10-11H2,1H3
InChIKeyVIBQRHWTFZQAMS-UHFFFAOYSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 3160385) is 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is CC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is VIBQRHWTFZQAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNOS/c1-12-10-16-19(17(23)11-12)20(13-6-8-14(21)9-7-13)24-18-5-3-2-4-15(18)22-16/h2-9,12,20,22H,10-11H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 339.44 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 3160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).