9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine

C21H16F5N3O — CID 66963649

IUPAC9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1ccccc1C1CCNCc2c1ccc(Oc1ccc(C(F)(F)F)nn1)c2F
InChIInChI=1S/C21H16F5N3O/c22-16-4-2-1-3-14(16)13-9-10-27-11-15-12(13)5-6-17(20(15)23)30-19-8-7-18(28-29-19)21(24,25)26/h1-8,13,27H,9-11H2
InChIKeyMTXIWXORNOQFLD-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.19
Rot. Bonds3

About 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine

9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 66963649) has the molecular formula C21H16F5N3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID66963649
Molecular FormulaC21H16F5N3O
Molecular Weight421.37 g/mol
Exact Mass421.12
IUPAC Name9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESFc1ccccc1C1CCNCc2c1ccc(Oc1ccc(C(F)(F)F)nn1)c2F
InChIInChI=1S/C21H16F5N3O/c22-16-4-2-1-3-14(16)13-9-10-27-11-15-12(13)5-6-17(20(15)23)30-19-8-7-18(28-29-19)21(24,25)26/h1-8,13,27H,9-11H2
InChIKeyMTXIWXORNOQFLD-UHFFFAOYSA-N
XLogP5.19
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 66963649) is 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is Fc1ccccc1C1CCNCc2c1ccc(Oc1ccc(C(F)(F)F)nn1)c2F.
What is the InChIKey of 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is MTXIWXORNOQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O/c22-16-4-2-1-3-14(16)13-9-10-27-11-15-12(13)5-6-17(20(15)23)30-19-8-7-18(28-29-19)21(24,25)26/h1-8,13,27H,9-11H2.
What are the key properties of 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 421.37 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-5-(2-fluorophenyl)-8-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 66963649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).