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

C22H23NO2 — CID 15956690

IUPAC(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2
InChIInChI=1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22+/m0/s1
InChIKeyYVMTWTZIAIUURI-ZEMSYJSHSA-N
MW333.43 g/mol
LogP3.78
Rot. Bonds2

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

(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 15956690) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID15956690
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILESCN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2
InChIInChI=1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22+/m0/s1
InChIKeyYVMTWTZIAIUURI-ZEMSYJSHSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.78
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-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (CID 15956690) is (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)[C@@H]1C2.
What is the InChIKey of (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is YVMTWTZIAIUURI-ZEMSYJSHSA-N. The full InChI is InChI=1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22+/m0/s1.
What are the key properties of (1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 333.43 g/mol, XLogP of 3.78, 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-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 15956690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).