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

C20H17Br2N3O2 — CID 92557139

IUPAC(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17+,18+/m1/s1
InChIKeySRCXNUZLSXTUNZ-SQNIBIBYSA-N
MW491.18 g/mol
LogP3.75
Rot. Bonds2

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

(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 92557139) has the molecular formula C20H17Br2N3O2 and a molecular weight of 491.18 g/mol. Its IUPAC name is (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID92557139
Molecular FormulaC20H17Br2N3O2
Molecular Weight491.18 g/mol
Exact Mass488.97
IUPAC Name(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17+,18+/m1/s1
InChIKeySRCXNUZLSXTUNZ-SQNIBIBYSA-N
XLogP3.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.18
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7R)-4,7-bis(4-bromophenyl)-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)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665
(2R,6S,7R)-7-(4-bromophenyl)-4-(4-chloro-3-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 124718381
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3540237
(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
7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3781205
(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-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98641912
(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)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585472
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 92557139) is (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is SRCXNUZLSXTUNZ-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H17Br2N3O2/c21-13-4-2-12(3-5-13)17-16-18(24-11-1-10-23(17)24)20(27)25(19(16)26)15-8-6-14(22)7-9-15/h2-9,16-18H,1,10-11H2/t16-,17+,18+/m1/s1.
What are the key properties of (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 491.18 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 92557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).