11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

C22H16FNS — CID 616918

IUPAC11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESFc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C22H16FNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2
InChIKeyVYWPAGOMPDXGNG-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.97
Rot. Bonds1

About 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 616918) has the molecular formula C22H16FNS and a molecular weight of 345.44 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID616918
Molecular FormulaC22H16FNS
Molecular Weight345.44 g/mol
Exact Mass345.10
IUPAC Name11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESFc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C22H16FNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2
InChIKeyVYWPAGOMPDXGNG-UHFFFAOYSA-N
XLogP5.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 616918) is 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Fc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1.
What is the InChIKey of 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is VYWPAGOMPDXGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2.
What are the key properties of 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 345.44 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 616918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).