(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

C22H21Cl2NO2 — CID 5468874

IUPAC(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIInChI=1S/C22H21Cl2NO2/c1-25-8-7-22(15-3-2-4-16(26)11-15)12-20(25)17(21(27)13-22)9-14-5-6-18(23)19(24)10-14/h2-6,9-11,20,26H,7-8,12-13H2,1H3/b17-9+/t20-,22-/m1/s1
InChIKeySSPWSCFMVXPMNL-COSXAGSESA-N
MW402.32 g/mol
LogP5.09
Rot. Bonds2

About (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one

(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 5468874) has the molecular formula C22H21Cl2NO2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID5468874
Molecular FormulaC22H21Cl2NO2
Molecular Weight402.32 g/mol
Exact Mass401.09
IUPAC Name(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIInChI=1S/C22H21Cl2NO2/c1-25-8-7-22(15-3-2-4-16(26)11-15)12-20(25)17(21(27)13-22)9-14-5-6-18(23)19(24)10-14/h2-6,9-11,20,26H,7-8,12-13H2,1H3/b17-9+/t20-,22-/m1/s1
InChIKeySSPWSCFMVXPMNL-COSXAGSESA-N
XLogP5.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (CID 5468874) is (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2.
What is the InChIKey of (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is SSPWSCFMVXPMNL-COSXAGSESA-N. The full InChI is InChI=1S/C22H21Cl2NO2/c1-25-8-7-22(15-3-2-4-16(26)11-15)12-20(25)17(21(27)13-22)9-14-5-6-18(23)19(24)10-14/h2-6,9-11,20,26H,7-8,12-13H2,1H3/b17-9+/t20-,22-/m1/s1.
What are the key properties of (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 402.32 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 5468874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).