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

C21H21N3O3 — CID 98347182

IUPAC(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C21H21N3O3/c1-27-16-11-6-5-10-15(16)18-17-19(23-13-7-12-22(18)23)21(26)24(20(17)25)14-8-3-2-4-9-14/h2-6,8-11,17-19H,7,12-13H2,1H3/t17-,18-,19-/m1/s1
InChIKeyQXTBICUHPJMWFJ-GUDVDZBRSA-N
MW363.42 g/mol
LogP2.23
Rot. Bonds3

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

(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98347182) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98347182
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCOc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2N2CCCN12
InChIInChI=1S/C21H21N3O3/c1-27-16-11-6-5-10-15(16)18-17-19(23-13-7-12-22(18)23)21(26)24(20(17)25)14-8-3-2-4-9-14/h2-6,8-11,17-19H,7,12-13H2,1H3/t17-,18-,19-/m1/s1
InChIKeyQXTBICUHPJMWFJ-GUDVDZBRSA-N
XLogP2.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.23
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

(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)-7-(2-methoxyphenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7313465
(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,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98641912
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
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
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-[(3R,3aS,6aR)-3-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70695065
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98347182) is (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is COc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2N2CCCN12.
What is the InChIKey of (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is QXTBICUHPJMWFJ-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-16-11-6-5-10-15(16)18-17-19(23-13-7-12-22(18)23)21(26)24(20(17)25)14-8-3-2-4-9-14/h2-6,8-11,17-19H,7,12-13H2,1H3/t17-,18-,19-/m1/s1.
What are the key properties of (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-(2-methoxyphenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98347182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).