9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C23H17F2N3 — CID 3060170

IUPAC9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESFc1ccc(C2CCc3nnc(-c4ccccc4)n3-c3cc(F)ccc32)cc1
InChIInChI=1S/C23H17F2N3/c24-17-8-6-15(7-9-17)19-12-13-22-26-27-23(16-4-2-1-3-5-16)28(22)21-14-18(25)10-11-20(19)21/h1-11,14,19H,12-13H2
InChIKeyDQGNKQABFIIAHK-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.29
Rot. Bonds2

About 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 3060170) has the molecular formula C23H17F2N3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID3060170
Molecular FormulaC23H17F2N3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESFc1ccc(C2CCc3nnc(-c4ccccc4)n3-c3cc(F)ccc32)cc1
InChIInChI=1S/C23H17F2N3/c24-17-8-6-15(7-9-17)19-12-13-22-26-27-23(16-4-2-1-3-5-16)28(22)21-14-18(25)10-11-20(19)21/h1-11,14,19H,12-13H2
InChIKeyDQGNKQABFIIAHK-UHFFFAOYSA-N
XLogP5.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 3060170) is 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Fc1ccc(C2CCc3nnc(-c4ccccc4)n3-c3cc(F)ccc32)cc1.
What is the InChIKey of 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is DQGNKQABFIIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3/c24-17-8-6-15(7-9-17)19-12-13-22-26-27-23(16-4-2-1-3-5-16)28(22)21-14-18(25)10-11-20(19)21/h1-11,14,19H,12-13H2.
What are the key properties of 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 373.41 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-(4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 3060170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).