11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C22H14FNOS — CID 3725301

IUPAC11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(F)cc3)C12
InChIInChI=1S/C22H14FNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,19,22H
InChIKeyQWRZTDIVFDZYDY-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.61
Rot. Bonds1

About 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3725301) has the molecular formula C22H14FNOS and a molecular weight of 359.43 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3725301
Molecular FormulaC22H14FNOS
Molecular Weight359.43 g/mol
Exact Mass359.08
IUPAC Name11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(F)cc3)C12
InChIInChI=1S/C22H14FNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,19,22H
InChIKeyQWRZTDIVFDZYDY-UHFFFAOYSA-N
XLogP5.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(2-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865236
11-(3-Fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 2865851
11-(4-Chlorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3106303
10-(3-Methylphenyl)-9-thia-2-azatetracyclo[9.7.0.0^{3,8}.0^{13,18}]octadeca-1,3(8),4,6,13(18),14,16-heptaen-12-one
CID 3108037
Benzo[a]phenothiazin-5-one
CID 3011792
10a-(4-Chlorophenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165547
8-Methyl-10a-phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167458
6-Methyl-5H-benzo(a)phenothiazin-5-one
CID 279441
8-Methyl-10a-(4-methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165419
10a-(4-Methylphenyl)indeno[2,1-b][1,4]benzothiazin-11-one
CID 60165546
10a-Phenylindeno[2,1-b][1,4]benzothiazin-11-one
CID 60167457
6-(4-Fluorophenyl)-6a,7-dihydro-6H-indeno[2,1-c][1,5]benzothiazepine
CID 616918

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3725301) is 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(F)cc3)C12.
What is the InChIKey of 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is QWRZTDIVFDZYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,19,22H.
What are the key properties of 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 359.43 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3725301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).