3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

C21H16FNO3S — CID 135400432

IUPAC3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3F)C2)c(=O)o1
InChIInChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-2-3-7-14(13)22)27-18-9-5-4-8-15(18)23-16/h2-10,19,24H,11H2,1H3
InChIKeyHJSQLYYMEUGKKG-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.15
Rot. Bonds2

About 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one

3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135400432) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135400432
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3F)C2)c(=O)o1
InChIInChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-2-3-7-14(13)22)27-18-9-5-4-8-15(18)23-16/h2-10,19,24H,11H2,1H3
InChIKeyHJSQLYYMEUGKKG-UHFFFAOYSA-N
XLogP5.15
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one (CID 135400432) is 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccccc3F)C2)c(=O)o1.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is HJSQLYYMEUGKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-2-3-7-14(13)22)27-18-9-5-4-8-15(18)23-16/h2-10,19,24H,11H2,1H3.
What are the key properties of 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one?
3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 381.43 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135400432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).