4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one

C17H12FNO2S — CID 3138786

IUPAC4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one
SMILESO=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2
InChIInChI=1S/C17H12FNO2S/c18-11-7-5-10(6-8-11)16-15-13(9-21-17(15)20)19-12-3-1-2-4-14(12)22-16/h1-8,16,19H,9H2
InChIKeyOJTJLUVBIYGCFS-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.90
Rot. Bonds1

About 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one

4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one (PubChem CID 3138786) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one
PubChem CID3138786
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one
SMILESO=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2
InChIInChI=1S/C17H12FNO2S/c18-11-7-5-10(6-8-11)16-15-13(9-21-17(15)20)19-12-3-1-2-4-14(12)22-16/h1-8,16,19H,9H2
InChIKeyOJTJLUVBIYGCFS-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one (CID 3138786) is 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one is O=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2.
What is the InChIKey of 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one?
The InChIKey is OJTJLUVBIYGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-11-7-5-10(6-8-11)16-15-13(9-21-17(15)20)19-12-3-1-2-4-14(12)22-16/h1-8,16,19H,9H2.
What are the key properties of 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one?
4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one has a molecular weight of 313.35 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4,10-dihydro-1H-furo[3,4-c][1,5]benzothiazepin-3-one is sourced from PubChem (CID 3138786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).