3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine

C23H16F2N2 — CID 2818452

IUPAC3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine
SMILESFc1ccc(C2=NN=C(c3ccc(F)cc3)CC(c3ccccc3)=C2)cc1
InChIInChI=1S/C23H16F2N2/c24-20-10-6-17(7-11-20)22-14-19(16-4-2-1-3-5-16)15-23(27-26-22)18-8-12-21(25)13-9-18/h1-14H,15H2
InChIKeyPBIPYVSJTXSPBU-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.65
Rot. Bonds3

About 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine

3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine (PubChem CID 2818452) has the molecular formula C23H16F2N2 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine.

Molecular Properties

Compound Name3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine
PubChem CID2818452
Molecular FormulaC23H16F2N2
Molecular Weight358.39 g/mol
Exact Mass358.13
IUPAC Name3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine
SMILESFc1ccc(C2=NN=C(c3ccc(F)cc3)CC(c3ccccc3)=C2)cc1
InChIInChI=1S/C23H16F2N2/c24-20-10-6-17(7-11-20)22-14-19(16-4-2-1-3-5-16)15-23(27-26-22)18-8-12-21(25)13-9-18/h1-14H,15H2
InChIKeyPBIPYVSJTXSPBU-UHFFFAOYSA-N
XLogP5.65
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine?
The IUPAC name of 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine (CID 2818452) is 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine.
What is the SMILES notation for 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine?
The canonical SMILES for 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine is Fc1ccc(C2=NN=C(c3ccc(F)cc3)CC(c3ccccc3)=C2)cc1.
What is the InChIKey of 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine?
The InChIKey is PBIPYVSJTXSPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2/c24-20-10-6-17(7-11-20)22-14-19(16-4-2-1-3-5-16)15-23(27-26-22)18-8-12-21(25)13-9-18/h1-14H,15H2.
What are the key properties of 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine?
3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine has a molecular weight of 358.39 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-fluorophenyl)-5-phenyl-4H-diazepine is sourced from PubChem (CID 2818452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).