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

C22H22ClNO2 — CID 10785216

IUPAC(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C22H22ClNO2/c1-24-9-8-22(16-5-3-7-18(25)12-16)13-20(24)19(21(26)14-22)11-15-4-2-6-17(23)10-15/h2-7,10-12,20,25H,8-9,13-14H2,1H3/b19-11+/t20-,22+/m0/s1
InChIKeyWWQRFGGUJLZJAY-ZFIQOTGKSA-N
MW367.88 g/mol
LogP4.43
Rot. Bonds2

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

(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 10785216) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID10785216
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2
InChIInChI=1S/C22H22ClNO2/c1-24-9-8-22(16-5-3-7-18(25)12-16)13-20(24)19(21(26)14-22)11-15-4-2-6-17(23)10-15/h2-7,10-12,20,25H,8-9,13-14H2,1H3/b19-11+/t20-,22+/m0/s1
InChIKeyWWQRFGGUJLZJAY-ZFIQOTGKSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.43
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 (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (CID 10785216) is (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R,8E)-8-[(3-chlorophenyl)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/c3cccc(Cl)c3)[C@@H]1C2.
What is the InChIKey of (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is WWQRFGGUJLZJAY-ZFIQOTGKSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-24-9-8-22(16-5-3-7-18(25)12-16)13-20(24)19(21(26)14-22)11-15-4-2-6-17(23)10-15/h2-7,10-12,20,25H,8-9,13-14H2,1H3/b19-11+/t20-,22+/m0/s1.
What are the key properties of (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 367.88 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 10785216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).