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

C23H16F3NS — CID 2738110

IUPAC11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESFC(F)(F)c1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C23H16F3NS/c24-23(25,26)16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)27-19-7-3-4-8-20(19)28-22/h1-12,18,22H,13H2
InChIKeyCGGHDIJVDHCOOT-UHFFFAOYSA-N
MW395.45 g/mol
LogP6.85
Rot. Bonds1

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

11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 2738110) has the molecular formula C23H16F3NS and a molecular weight of 395.45 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID2738110
Molecular FormulaC23H16F3NS
Molecular Weight395.45 g/mol
Exact Mass395.10
IUPAC Name11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESFC(F)(F)c1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C23H16F3NS/c24-23(25,26)16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)27-19-7-3-4-8-20(19)28-22/h1-12,18,22H,13H2
InChIKeyCGGHDIJVDHCOOT-UHFFFAOYSA-N
XLogP6.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 2738110) is 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is FC(F)(F)c1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is CGGHDIJVDHCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NS/c24-23(25,26)16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)27-19-7-3-4-8-20(19)28-22/h1-12,18,22H,13H2.
What are the key properties of 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 395.45 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 2738110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).