3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione

C21H21NO2 — CID 90482786

IUPAC3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
SMILESCC1C2=C(C3C=CC2C3)C(C)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C21H21NO2/c1-11-16-13-8-9-14(10-13)17(16)12(2)19-18(11)20(23)22(21(19)24)15-6-4-3-5-7-15/h3-9,11-14,18-19H,10H2,1-2H3
InChIKeyNLYVLLZNYMZTKX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.58
Rot. Bonds1

About 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione

3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione (PubChem CID 90482786) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione.

Molecular Properties

Compound Name3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
PubChem CID90482786
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
SMILESCC1C2=C(C3C=CC2C3)C(C)C2C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C21H21NO2/c1-11-16-13-8-9-14(10-13)17(16)12(2)19-18(11)20(23)22(21(19)24)15-6-4-3-5-7-15/h3-9,11-14,18-19H,10H2,1-2H3
InChIKeyNLYVLLZNYMZTKX-UHFFFAOYSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione?
The IUPAC name of 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione (CID 90482786) is 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione.
What is the SMILES notation for 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione?
The canonical SMILES for 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione is CC1C2=C(C3C=CC2C3)C(C)C2C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione?
The InChIKey is NLYVLLZNYMZTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-11-16-13-8-9-14(10-13)17(16)12(2)19-18(11)20(23)22(21(19)24)15-6-4-3-5-7-15/h3-9,11-14,18-19H,10H2,1-2H3.
What are the key properties of 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione?
3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione has a molecular weight of 319.40 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione is sourced from PubChem (CID 90482786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).