5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one

C17H16FNO3S — CID 6623666

IUPAC5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16FNO3S/c1-12-10-17(20)19(11-13-6-8-14(18)9-7-13)15-4-2-3-5-16(15)23(12,21)22/h2-9,12H,10-11H2,1H3
InChIKeyWFUCAOCUWDWTLX-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.92
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one

5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one (PubChem CID 6623666) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
PubChem CID6623666
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one
SMILESCC1CC(=O)N(Cc2ccc(F)cc2)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H16FNO3S/c1-12-10-17(20)19(11-13-6-8-14(18)9-7-13)15-4-2-3-5-16(15)23(12,21)22/h2-9,12H,10-11H2,1H3
InChIKeyWFUCAOCUWDWTLX-UHFFFAOYSA-N
XLogP2.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one (CID 6623666) is 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one is CC1CC(=O)N(Cc2ccc(F)cc2)c2ccccc2S1(=O)=O.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
The InChIKey is WFUCAOCUWDWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-12-10-17(20)19(11-13-6-8-14(18)9-7-13)15-4-2-3-5-16(15)23(12,21)22/h2-9,12H,10-11H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one?
5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one has a molecular weight of 333.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-2,3-dihydro-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 6623666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).