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

C20H18BrN3O2 — CID 3540237

IUPAC4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cccc(Br)c1)N1CCCN1C2c1ccccc1
InChIInChI=1S/C20H18BrN3O2/c21-14-8-4-9-15(12-14)24-19(25)16-17(13-6-2-1-3-7-13)22-10-5-11-23(22)18(16)20(24)26/h1-4,6-9,12,16-18H,5,10-11H2
InChIKeySPVYZUWIFMKNMM-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.98
Rot. Bonds2

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

4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 3540237) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID3540237
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1C2C(C(=O)N1c1cccc(Br)c1)N1CCCN1C2c1ccccc1
InChIInChI=1S/C20H18BrN3O2/c21-14-8-4-9-15(12-14)24-19(25)16-17(13-6-2-1-3-7-13)22-10-5-11-23(22)18(16)20(24)26/h1-4,6-9,12,16-18H,5,10-11H2
InChIKeySPVYZUWIFMKNMM-UHFFFAOYSA-N
XLogP2.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464
(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,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98641912
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321660
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
7-phenyl-4-(2,4,6-trimethylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 2927992
(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98344804
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 3540237) is 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1C2C(C(=O)N1c1cccc(Br)c1)N1CCCN1C2c1ccccc1.
What is the InChIKey of 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is SPVYZUWIFMKNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-14-8-4-9-15(12-14)24-19(25)16-17(13-6-2-1-3-7-13)22-10-5-11-23(22)18(16)20(24)26/h1-4,6-9,12,16-18H,5,10-11H2.
What are the key properties of 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 412.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 3540237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).