(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C17H16N2O3 — CID 11895531

IUPAC(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C(=O)N1C
InChIInChI=1S/C17H16N2O3/c1-9-5-3-4-6-11(9)19-16(21)13-10-7-8-12(14(13)17(19)22)18(2)15(10)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14+/m1/s1
InChIKeyIRCCTADDCJDRJI-SAXRGWBVSA-N
MW296.33 g/mol
LogP1.13
Rot. Bonds1

About (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 11895531) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID11895531
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C(=O)N1C
InChIInChI=1S/C17H16N2O3/c1-9-5-3-4-6-11(9)19-16(21)13-10-7-8-12(14(13)17(19)22)18(2)15(10)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14+/m1/s1
InChIKeyIRCCTADDCJDRJI-SAXRGWBVSA-N
XLogP1.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 11895531) is (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2C(=O)N1C.
What is the InChIKey of (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is IRCCTADDCJDRJI-SAXRGWBVSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-9-5-3-4-6-11(9)19-16(21)13-10-7-8-12(14(13)17(19)22)18(2)15(10)20/h3-8,10,12-14H,1-2H3/t10-,12+,13+,14+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 296.33 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 11895531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).