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

C21H20BrN3O2 — CID 98343029

IUPAC(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-7-9-14(10-8-13)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)16-6-3-2-5-15(16)22/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyKFBWCIFAXUWRNB-CEXWTWQISA-N
MW426.31 g/mol
LogP3.29
Rot. Bonds2

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

(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98343029) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98343029
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3N3CCCN23)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-7-9-14(10-8-13)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)16-6-3-2-5-15(16)22/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1
InChIKeyKFBWCIFAXUWRNB-CEXWTWQISA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98342908
(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 1092127
(2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585445
(2S,6S,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6547160
(2S,6R,7S)-4-(2,6-dichlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 988247
7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3781205
(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585489
(2R,6R,7S)-7-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98342869
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
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

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98343029) is (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3N3CCCN23)cc1.
What is the InChIKey of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is KFBWCIFAXUWRNB-CEXWTWQISA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13-7-9-14(10-8-13)18-17-19(24-12-4-11-23(18)24)21(27)25(20(17)26)16-6-3-2-5-15(16)22/h2-3,5-10,17-19H,4,11-12H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 426.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).