(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C22H23N3O3 — CID 7313465

IUPAC(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C22H23N3O3/c1-14-8-10-15(11-9-14)25-21(26)18-19(16-6-3-4-7-17(16)28-2)23-12-5-13-24(23)20(18)22(25)27/h3-4,6-11,18-20H,5,12-13H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyZSNNWEDGCLUMBI-HSALFYBXSA-N
MW377.44 g/mol
LogP2.54
Rot. Bonds3

About (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7313465) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7313465
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C22H23N3O3/c1-14-8-10-15(11-9-14)25-21(26)18-19(16-6-3-4-7-17(16)28-2)23-12-5-13-24(23)20(18)22(25)27/h3-4,6-11,18-20H,5,12-13H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyZSNNWEDGCLUMBI-HSALFYBXSA-N
XLogP2.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347182
(2S,6R,7S)-4-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6558673
(2R,6R,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98347257
4-(4-chloro-3-nitrophenyl)-7-(2-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3816481
(2S,6R,7R)-7-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 987946
7,14-bis(2-methoxyphenyl)-4,11-bis(4-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3897677
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
4,11-bis[4-(4-chlorophenyl)phenyl]-7,14-bis(2-methoxyphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 2829237
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647
(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390627
(2S,6R,7S)-4-(4-ethoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6355445

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7313465) is (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2N2CCCN12.
What is the InChIKey of (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is ZSNNWEDGCLUMBI-HSALFYBXSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-8-10-15(11-9-14)25-21(26)18-19(16-6-3-4-7-17(16)28-2)23-12-5-13-24(23)20(18)22(25)27/h3-4,6-11,18-20H,5,12-13H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 377.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7313465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).