2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one

C16H14FNO3S — CID 42628499

IUPAC2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one
SMILESO=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H14FNO3S/c17-13-6-7-16-14(10-13)15(19)8-9-18(22(16,20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeySSEGMKMVOIAAIA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.60
Rot. Bonds2

About 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one

2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one (PubChem CID 42628499) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one.

Molecular Properties

Compound Name2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one
PubChem CID42628499
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one
SMILESO=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C16H14FNO3S/c17-13-6-7-16-14(10-13)15(19)8-9-18(22(16,20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
InChIKeySSEGMKMVOIAAIA-UHFFFAOYSA-N
XLogP2.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one?
The IUPAC name of 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one (CID 42628499) is 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one.
What is the SMILES notation for 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one?
The canonical SMILES for 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one is O=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one?
The InChIKey is SSEGMKMVOIAAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-13-6-7-16-14(10-13)15(19)8-9-18(22(16,20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2.
What are the key properties of 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one?
2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one has a molecular weight of 319.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-fluoro-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazepin-5-one is sourced from PubChem (CID 42628499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).