(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one

C24H23NO — CID 177449196

IUPAC(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one
SMILESCN1C/C(=C2\c3ccccc3[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)c2ccccc2C1=O
InChIInChI=1S/C24H23NO/c1-25-13-20(16-6-2-5-9-19(16)24(25)26)23-18-8-4-3-7-17(18)21-14-10-11-15(12-14)22(21)23/h2-9,14-15,21-22H,10-13H2,1H3/b23-20-/t14-,15+,21-,22-/m0/s1
InChIKeyBHVZETUPSWCMFA-XBEHLUANSA-N
MW341.45 g/mol
LogP4.83
Rot. Bonds

About (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one

(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one (PubChem CID 177449196) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one
PubChem CID177449196
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one
SMILESCN1C/C(=C2\c3ccccc3[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)c2ccccc2C1=O
InChIInChI=1S/C24H23NO/c1-25-13-20(16-6-2-5-9-19(16)24(25)26)23-18-8-4-3-7-17(18)21-14-10-11-15(12-14)22(21)23/h2-9,14-15,21-22H,10-13H2,1H3/b23-20-/t14-,15+,21-,22-/m0/s1
InChIKeyBHVZETUPSWCMFA-XBEHLUANSA-N
XLogP4.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one with MolForge

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Related Compounds

2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099
2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
CID 86135324
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
3,4-diphenyltricyclo[4.2.1.02,5]non-3-ene
CID 85345194
4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72800982
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
4-(2-fluorophenyl)-1,6-dimethyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42790577
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
CID 102049318

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one?
The IUPAC name of (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one (CID 177449196) is (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one.
What is the SMILES notation for (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one?
The canonical SMILES for (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one is CN1C/C(=C2\c3ccccc3[C@@H]3[C@H]4CC[C@H](C4)[C@H]23)c2ccccc2C1=O.
What is the InChIKey of (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one?
The InChIKey is BHVZETUPSWCMFA-XBEHLUANSA-N. The full InChI is InChI=1S/C24H23NO/c1-25-13-20(16-6-2-5-9-19(16)24(25)26)23-18-8-4-3-7-17(18)21-14-10-11-15(12-14)22(21)23/h2-9,14-15,21-22H,10-13H2,1H3/b23-20-/t14-,15+,21-,22-/m0/s1.
What are the key properties of (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one?
(4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one has a molecular weight of 341.45 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(1S,2R,10S,11R)-9-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienylidene]-3H-isoquinolin-1-one is sourced from PubChem (CID 177449196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).