1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane

C17H18BrFN2 — CID 64944133

IUPAC1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
SMILESFc1ccc(Br)cc1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H18BrFN2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyZCADOXSLECJCAJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.13
Rot. Bonds2

About 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane

1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane (PubChem CID 64944133) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
PubChem CID64944133
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane
SMILESFc1ccc(Br)cc1N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C17H18BrFN2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2
InChIKeyZCADOXSLECJCAJ-UHFFFAOYSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane (CID 64944133) is 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane is Fc1ccc(Br)cc1N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane?
The InChIKey is ZCADOXSLECJCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c18-14-7-8-15(19)17(11-14)21-10-4-9-20-16(12-21)13-5-2-1-3-6-13/h1-3,5-8,11,16,20H,4,9-10,12H2.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane?
1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane has a molecular weight of 349.25 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).