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

C21H20BrN3O2 — CID 51585445

IUPAC(2S,6S,7S)-4-(3-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(c4cccc(Br)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-6-8-14(9-7-13)18-17-19(24-11-3-10-23(18)24)21(27)25(20(17)26)16-5-2-4-15(22)12-16/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18+,19-/m0/s1
InChIKeyQWMQBMFYQUXOQU-OTWHNJEPSA-N
MW426.31 g/mol
LogP3.29
Rot. Bonds2

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

(2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 51585445) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID51585445
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(2S,6S,7S)-4-(3-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(c4cccc(Br)c4)C(=O)[C@H]3N3CCCN23)cc1
InChIInChI=1S/C21H20BrN3O2/c1-13-6-8-14(9-7-13)18-17-19(24-11-3-10-23(18)24)21(27)25(20(17)26)16-5-2-4-15(22)12-16/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18+,19-/m0/s1
InChIKeyQWMQBMFYQUXOQU-OTWHNJEPSA-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

4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3540237
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
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
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(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,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 51585445) is (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7S)-4-(3-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(c4cccc(Br)c4)C(=O)[C@H]3N3CCCN23)cc1.
What is the InChIKey of (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is QWMQBMFYQUXOQU-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-13-6-8-14(9-7-13)18-17-19(24-11-3-10-23(18)24)21(27)25(20(17)26)16-5-2-4-15(22)12-16/h2,4-9,12,17-19H,3,10-11H2,1H3/t17-,18+,19-/m0/s1.
What are the key properties of (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7S)-4-(3-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 (2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 51585445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).