3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine

C20H13BrFN — CID 13055167

IUPAC3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine
SMILESFc1ccccc1C1=NCc2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C20H13BrFN/c21-14-9-10-16-15-6-2-1-5-13(15)12-23-20(18(16)11-14)17-7-3-4-8-19(17)22/h1-11H,12H2
InChIKeyVFFXIAMCCALNSH-UHFFFAOYSA-N
MW366.23 g/mol
LogP5.61
Rot. Bonds1

About 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine

3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine (PubChem CID 13055167) has the molecular formula C20H13BrFN and a molecular weight of 366.23 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine
PubChem CID13055167
Molecular FormulaC20H13BrFN
Molecular Weight366.23 g/mol
Exact Mass365.02
IUPAC Name3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine
SMILESFc1ccccc1C1=NCc2ccccc2-c2ccc(Br)cc21
InChIInChI=1S/C20H13BrFN/c21-14-9-10-16-15-6-2-1-5-13(15)12-23-20(18(16)11-14)17-7-3-4-8-19(17)22/h1-11H,12H2
InChIKeyVFFXIAMCCALNSH-UHFFFAOYSA-N
XLogP5.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine (CID 13055167) is 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine is Fc1ccccc1C1=NCc2ccccc2-c2ccc(Br)cc21.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine?
The InChIKey is VFFXIAMCCALNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN/c21-14-9-10-16-15-6-2-1-5-13(15)12-23-20(18(16)11-14)17-7-3-4-8-19(17)22/h1-11H,12H2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine?
3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine has a molecular weight of 366.23 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-7H-benzo[d][2]benzazepine is sourced from PubChem (CID 13055167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).