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

C22H23NO2 — CID 15286258

IUPAC(1S,5S,8Z)-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-XFCFUSFASA-N
MW333.43 g/mol
LogP3.78
Rot. Bonds2

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

(1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (PubChem CID 15286258) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
PubChem CID15286258
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(1S,5S,8Z)-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-XFCFUSFASA-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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Related Compounds

(1S,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15956690
(1S,5S,8E)-5-(3-hydroxyphenyl)-8-[(3-hydroxyphenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 90654978
(1S,5R,8E)-8-[(3-chlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10785216
(8E)-5-(3-hydroxyphenyl)-2-methyl-8-(naphthalen-2-ylmethylidene)-2-azabicyclo[3.3.1]nonan-7-one
CID 10596136
3-[(8Z)-8-[(3,4-dichlorophenyl)methylidene]-2-methyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 166927353
3-[(1R,5R,8S)-2,8-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 73353693
3-(1-bicyclo[1.1.1]pentanyl)phenol
CID 122235352
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one (CID 15286258) is (1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,5S,8Z)-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,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is YVMTWTZIAIUURI-XFCFUSFASA-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,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one?
(1S,5S,8Z)-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,5S,8Z)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 15286258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).