2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one

C23H16FN3O2S — CID 53034936

IUPAC2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4cccc(F)c4)n3)ccc21
InChIInChI=1S/C23H16FN3O2S/c1-27-18-10-9-15(13-20(18)30-19-8-3-2-7-17(19)23(27)28)22-25-21(29-26-22)12-14-5-4-6-16(24)11-14/h2-11,13H,12H2,1H3
InChIKeyOITCSKMNXXVZOW-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.21
Rot. Bonds3

About 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one

2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53034936) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53034936
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4cccc(F)c4)n3)ccc21
InChIInChI=1S/C23H16FN3O2S/c1-27-18-10-9-15(13-20(18)30-19-8-3-2-7-17(19)23(27)28)22-25-21(29-26-22)12-14-5-4-6-16(24)11-14/h2-11,13H,12H2,1H3
InChIKeyOITCSKMNXXVZOW-UHFFFAOYSA-N
XLogP5.21
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one (CID 53034936) is 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4cccc(F)c4)n3)ccc21.
What is the InChIKey of 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OITCSKMNXXVZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-27-18-10-9-15(13-20(18)30-19-8-3-2-7-17(19)23(27)28)22-25-21(29-26-22)12-14-5-4-6-16(24)11-14/h2-11,13H,12H2,1H3.
What are the key properties of 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 417.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53034936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).