10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one

C18H14F2N2OS — CID 14578888

IUPAC10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
SMILESO=C1CC2CCSc3ccc(F)cc3C2=NN1c1ccc(F)cc1
InChIInChI=1S/C18H14F2N2OS/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-24-16-6-3-13(20)10-15(16)18(11)21-22/h1-6,10-11H,7-9H2
InChIKeyQGQZIDCRANFBKH-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.22
Rot. Bonds1

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

10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one (PubChem CID 14578888) has the molecular formula C18H14F2N2OS and a molecular weight of 344.39 g/mol. Its IUPAC name is 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one.

Molecular Properties

Compound Name10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
PubChem CID14578888
Molecular FormulaC18H14F2N2OS
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one
SMILESO=C1CC2CCSc3ccc(F)cc3C2=NN1c1ccc(F)cc1
InChIInChI=1S/C18H14F2N2OS/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-24-16-6-3-13(20)10-15(16)18(11)21-22/h1-6,10-11H,7-9H2
InChIKeyQGQZIDCRANFBKH-UHFFFAOYSA-N
XLogP4.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The IUPAC name of 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one (CID 14578888) is 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one.
What is the SMILES notation for 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The canonical SMILES for 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one is O=C1CC2CCSc3ccc(F)cc3C2=NN1c1ccc(F)cc1.
What is the InChIKey of 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
The InChIKey is QGQZIDCRANFBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2OS/c19-12-1-4-14(5-2-12)22-17(23)9-11-7-8-24-16-6-3-13(20)10-15(16)18(11)21-22/h1-6,10-11H,7-9H2.
What are the key properties of 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one?
10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one has a molecular weight of 344.39 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-2-(4-fluorophenyl)-4,4a,5,6-tetrahydro-[1]benzothiepino[5,4-c]pyridazin-3-one is sourced from PubChem (CID 14578888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).