4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H17NO2 — CID 2900942

IUPAC4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3
InChIKeyAONBZBLFDQWGFK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.38
Rot. Bonds2

About 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2900942) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2900942
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3
InChIKeyAONBZBLFDQWGFK-UHFFFAOYSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4'-(2-Phenylethyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2856677
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 3243722
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
1-Benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
CID 5309856
2-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2906056
1-Benzyl-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2849902
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
(1R,2R,3R,4S)-3-N-[(4-methylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495000

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2900942) is 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C(=O)N(Cc3ccccc3)C(=O)C1C1C=CC2C1.
What is the InChIKey of 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AONBZBLFDQWGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3.
What are the key properties of 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 267.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2900942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).