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

C24H19F2N3 — CID 3060171

IUPAC1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESFc1ccc(C2CCc3nnc(Cc4ccccc4)n3-c3cc(F)ccc32)cc1
InChIInChI=1S/C24H19F2N3/c25-18-8-6-17(7-9-18)20-12-13-23-27-28-24(14-16-4-2-1-3-5-16)29(23)22-15-19(26)10-11-21(20)22/h1-11,15,20H,12-14H2
InChIKeySKMSJYQFUZGGJN-UHFFFAOYSA-N
MW387.43 g/mol
LogP5.21
Rot. Bonds3

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

1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 3060171) has the molecular formula C24H19F2N3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID3060171
Molecular FormulaC24H19F2N3
Molecular Weight387.43 g/mol
Exact Mass387.15
IUPAC Name1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESFc1ccc(C2CCc3nnc(Cc4ccccc4)n3-c3cc(F)ccc32)cc1
InChIInChI=1S/C24H19F2N3/c25-18-8-6-17(7-9-18)20-12-13-23-27-28-24(14-16-4-2-1-3-5-16)29(23)22-15-19(26)10-11-21(20)22/h1-11,15,20H,12-14H2
InChIKeySKMSJYQFUZGGJN-UHFFFAOYSA-N
XLogP5.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 3060171) is 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Fc1ccc(C2CCc3nnc(Cc4ccccc4)n3-c3cc(F)ccc32)cc1.
What is the InChIKey of 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is SKMSJYQFUZGGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3/c25-18-8-6-17(7-9-18)20-12-13-23-27-28-24(14-16-4-2-1-3-5-16)29(23)22-15-19(26)10-11-21(20)22/h1-11,15,20H,12-14H2.
What are the key properties of 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 387.43 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 3060171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).