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

C20H17BrClN3O2 — CID 98342908

IUPAC(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O2/c21-14-4-1-2-5-15(14)25-19(26)16-17(12-6-8-13(22)9-7-12)23-10-3-11-24(23)18(16)20(25)27/h1-2,4-9,16-18H,3,10-11H2/t16-,17+,18-/m1/s1
InChIKeyQJCURQTXLXBLPY-FGTMMUONSA-N
MW446.73 g/mol
LogP3.64
Rot. Bonds2

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

(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 98342908) has the molecular formula C20H17BrClN3O2 and a molecular weight of 446.73 g/mol. Its IUPAC name is (2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-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-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID98342908
Molecular FormulaC20H17BrClN3O2
Molecular Weight446.73 g/mol
Exact Mass445.02
IUPAC Name(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)N1CCCN1[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O2/c21-14-4-1-2-5-15(14)25-19(26)16-17(12-6-8-13(22)9-7-12)23-10-3-11-24(23)18(16)20(25)27/h1-2,4-9,16-18H,3,10-11H2/t16-,17+,18-/m1/s1
InChIKeyQJCURQTXLXBLPY-FGTMMUONSA-N
XLogP3.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 53.64
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-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
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,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)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585472
(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557138
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
(2R,6R,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322059
(2R,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322061
(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11897293

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-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-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 98342908) is (2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)N1CCCN1[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is QJCURQTXLXBLPY-FGTMMUONSA-N. The full InChI is InChI=1S/C20H17BrClN3O2/c21-14-4-1-2-5-15(14)25-19(26)16-17(12-6-8-13(22)9-7-12)23-10-3-11-24(23)18(16)20(25)27/h1-2,4-9,16-18H,3,10-11H2/t16-,17+,18-/m1/s1.
What are the key properties of (2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 446.73 g/mol, XLogP of 3.64, 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-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 98342908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).