5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C22H18FNO3S — CID 20890408

IUPAC5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C22H18FNO3S/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)28(26,27)21(14-22(24)25)17-8-2-1-3-9-17/h1-13,21H,14-15H2
InChIKeyOPALNZBBRVGJLB-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.28
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 20890408) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID20890408
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C22H18FNO3S/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)28(26,27)21(14-22(24)25)17-8-2-1-3-9-17/h1-13,21H,14-15H2
InChIKeyOPALNZBBRVGJLB-UHFFFAOYSA-N
XLogP4.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Related Compounds

5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970905
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833364
1-benzyl-6-fluoro-4-phenyl-3,4-dihydroquinolin-2-one
CID 102583572
2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831417
1-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-4H-3,1-benzoxazin-2-one
CID 11256326
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 46375403
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 20890408) is 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is O=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is OPALNZBBRVGJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-18-10-6-7-16(13-18)15-24-19-11-4-5-12-20(19)28(26,27)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]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 20890408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).