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

C23H18FNO3S — CID 43953815

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Sc2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-17-8-5-15(6-9-17)13-25-18-3-1-2-4-21(18)29-22(12-23(25)26)16-7-10-19-20(11-16)28-14-27-19/h1-11,22H,12-14H2
InChIKeyPBOKFXROVAMGPE-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.32
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 43953815) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID43953815
Molecular FormulaC23H18FNO3S
Molecular Weight407.47 g/mol
Exact Mass407.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc3c(c2)OCO3)Sc2ccccc2N1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO3S/c24-17-8-5-15(6-9-17)13-25-18-3-1-2-4-21(18)29-22(12-23(25)26)16-7-10-19-20(11-16)28-14-27-19/h1-11,22H,12-14H2
InChIKeyPBOKFXROVAMGPE-UHFFFAOYSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-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
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-cyclopentylacetamide
CID 43953765
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43953783
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27444537
5-[(4-methylsulfanylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 45202074
5-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 46843793
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878131
(6R)-6-(1,3-benzodioxol-5-yl)-11-methyl-9-oxo-6,7-dihydropyrido[2,1-d][1,5]benzothiazepine-8-carboxylic acid
CID 125155149
2-[2-(4-chlorophenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetaldehyde
CID 89302922
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 43953815) is 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CC(c2ccc3c(c2)OCO3)Sc2ccccc2N1Cc1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is PBOKFXROVAMGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3S/c24-17-8-5-15(6-9-17)13-25-18-3-1-2-4-21(18)29-22(12-23(25)26)16-7-10-19-20(11-16)28-14-27-19/h1-11,22H,12-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 407.47 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 43953815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).