10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

C18H12F2N2O2S — CID 14578918

IUPAC10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one
SMILESO=c1cc2c(nn1-c1ccc(F)cc1)-c1cc(F)ccc1S(=O)CC2
InChIInChI=1S/C18H12F2N2O2S/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-25(24)16-6-3-13(20)10-15(16)18(11)21-22/h1-6,9-10H,7-8H2
InChIKeyQTUADMKLXGUNBO-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.84
Rot. Bonds1

About 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one

10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one (PubChem CID 14578918) has the molecular formula C18H12F2N2O2S and a molecular weight of 358.37 g/mol. Its IUPAC name is 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one.

Molecular Properties

Compound Name10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one
PubChem CID14578918
Molecular FormulaC18H12F2N2O2S
Molecular Weight358.37 g/mol
Exact Mass358.06
IUPAC Name10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one
SMILESO=c1cc2c(nn1-c1ccc(F)cc1)-c1cc(F)ccc1S(=O)CC2
InChIInChI=1S/C18H12F2N2O2S/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-25(24)16-6-3-13(20)10-15(16)18(11)21-22/h1-6,9-10H,7-8H2
InChIKeyQTUADMKLXGUNBO-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The IUPAC name of 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one (CID 14578918) is 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one.
What is the SMILES notation for 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The canonical SMILES for 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one is O=c1cc2c(nn1-c1ccc(F)cc1)-c1cc(F)ccc1S(=O)CC2.
What is the InChIKey of 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The InChIKey is QTUADMKLXGUNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O2S/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-25(24)16-6-3-13(20)10-15(16)18(11)21-22/h1-6,9-10H,7-8H2.
What are the key properties of 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one has a molecular weight of 358.37 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-(4-fluorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one is sourced from PubChem (CID 14578918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).