2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine

C25H18FN3 — CID 135461488

IUPAC2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C25H18FN3/c1-16-6-8-18(9-7-16)23-22-15-12-17-4-2-3-5-21(17)24(22)27-25(29-28-23)19-10-13-20(26)14-11-19/h2-15H,1H3,(H,27,29)
InChIKeyHUXMSWYUGYLTNZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.72
Rot. Bonds2

About 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine

2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine (PubChem CID 135461488) has the molecular formula C25H18FN3 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
PubChem CID135461488
Molecular FormulaC25H18FN3
Molecular Weight379.44 g/mol
Exact Mass379.15
IUPAC Name2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C25H18FN3/c1-16-6-8-18(9-7-16)23-22-15-12-17-4-2-3-5-21(17)24(22)27-25(29-28-23)19-10-13-20(26)14-11-19/h2-15H,1H3,(H,27,29)
InChIKeyHUXMSWYUGYLTNZ-UHFFFAOYSA-N
XLogP5.72
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135425612
2-(4-tert-butylphenyl)-5-(4-nitrophenyl)-3H-benzo[i][1,3,4]benzotriazepine
CID 135408175
2-(4-fluorophenyl)-7-methyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135530376
2-(4-fluorophenyl)-7-methyl-5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135477478
1-(4-methoxyphenyl)-4-phenyl-3H-benzo[g][1,3,4]benzotriazepine
CID 137225892
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
7-methoxy-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135471828
6,9-dimethyl-2,5-diphenyl-3H-1,3,4-benzotriazepine
CID 135426031
4-phenyl-1-pyridin-4-yl-3H-benzo[g][1,3,4]benzotriazepine
CID 137313587
7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135525809
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine (CID 135461488) is 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine is Cc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The InChIKey is HUXMSWYUGYLTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3/c1-16-6-8-18(9-7-16)23-22-15-12-17-4-2-3-5-21(17)24(22)27-25(29-28-23)19-10-13-20(26)14-11-19/h2-15H,1H3,(H,27,29).
What are the key properties of 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine has a molecular weight of 379.44 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine is sourced from PubChem (CID 135461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).