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

C19H16FNOS — CID 3159884

IUPAC6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2
InChIInChI=1S/C19H16FNOS/c20-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)22)21-14-4-1-2-7-17(14)23-19/h1-2,4,7-11,19,21H,3,5-6H2
InChIKeyWQYORYXKWKGDLZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.09
Rot. Bonds1

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

6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 3159884) has the molecular formula C19H16FNOS and a molecular weight of 325.41 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID3159884
Molecular FormulaC19H16FNOS
Molecular Weight325.41 g/mol
Exact Mass325.09
IUPAC Name6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESO=C1CCCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2
InChIInChI=1S/C19H16FNOS/c20-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)22)21-14-4-1-2-7-17(14)23-19/h1-2,4,7-11,19,21H,3,5-6H2
InChIKeyWQYORYXKWKGDLZ-UHFFFAOYSA-N
XLogP5.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16567006
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494
6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16566983
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
9-(4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 4859766
6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4889462
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7227226

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 3159884) is 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is O=C1CCCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2.
What is the InChIKey of 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is WQYORYXKWKGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNOS/c20-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)22)21-14-4-1-2-7-17(14)23-19/h1-2,4,7-11,19,21H,3,5-6H2.
What are the key properties of 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 325.41 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 3159884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).