5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

C22H18FNOS — CID 20878146

IUPAC5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C22H18FNOS/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)26-21(14-22(24)25)17-8-2-1-3-9-17/h1-13,21H,14-15H2
InChIKeyAVRGFFZZHJUWHF-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.60
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one

5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 20878146) has the molecular formula C22H18FNOS and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID20878146
Molecular FormulaC22H18FNOS
Molecular Weight363.46 g/mol
Exact Mass363.11
IUPAC Name5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C22H18FNOS/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)26-21(14-22(24)25)17-8-2-1-3-9-17/h1-13,21H,14-15H2
InChIKeyAVRGFFZZHJUWHF-UHFFFAOYSA-N
XLogP5.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 20890408
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953815
2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 4145824
5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45202074
1-benzyl-6-fluoro-4-phenyl-3,4-dihydroquinolin-2-one
CID 102583572
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504732
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92667323
2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89302922
5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 46843793
N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27557674
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one (CID 20878146) is 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CC(c2ccccc2)Sc2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is AVRGFFZZHJUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNOS/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)26-21(14-22(24)25)17-8-2-1-3-9-17/h1-13,21H,14-15H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 363.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20878146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).