6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C19H16ClNO — CID 3497894

IUPAC6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2C(c3cccc(Cl)c3)CC1N2c1ccccc1
InChIInChI=1S/C19H16ClNO/c20-14-6-4-5-13(11-14)16-12-18-19(22)10-9-17(16)21(18)15-7-2-1-3-8-15/h1-11,16-18H,12H2
InChIKeyMERNDWTUOJAHPF-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.21
Rot. Bonds2

About 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one

6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 3497894) has the molecular formula C19H16ClNO and a molecular weight of 309.80 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID3497894
Molecular FormulaC19H16ClNO
Molecular Weight309.80 g/mol
Exact Mass309.09
IUPAC Name6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2C(c3cccc(Cl)c3)CC1N2c1ccccc1
InChIInChI=1S/C19H16ClNO/c20-14-6-4-5-13(11-14)16-12-18-19(22)10-9-17(16)21(18)15-7-2-1-3-8-15/h1-11,16-18H,12H2
InChIKeyMERNDWTUOJAHPF-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 3497894) is 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one is O=C1C=CC2C(c3cccc(Cl)c3)CC1N2c1ccccc1.
What is the InChIKey of 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is MERNDWTUOJAHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO/c20-14-6-4-5-13(11-14)16-12-18-19(22)10-9-17(16)21(18)15-7-2-1-3-8-15/h1-11,16-18H,12H2.
What are the key properties of 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 309.80 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-8-phenyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 3497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).