(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C23H22BrNO2 — CID 98337018

IUPAC(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C)c([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1
InChIInChI=1S/C23H22BrNO2/c1-12-3-4-13(2)17(9-12)18-10-14-11-19(18)21-20(14)22(26)25(23(21)27)16-7-5-15(24)6-8-16/h3-9,14,18-21H,10-11H2,1-2H3/t14-,18-,19+,20-,21+/m0/s1
InChIKeyDVHJAOIKKDPRIM-YRJNGXSBSA-N
MW424.34 g/mol
LogP5.00
Rot. Bonds2

About (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98337018) has the molecular formula C23H22BrNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98337018
Molecular FormulaC23H22BrNO2
Molecular Weight424.34 g/mol
Exact Mass423.08
IUPAC Name(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1ccc(C)c([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1
InChIInChI=1S/C23H22BrNO2/c1-12-3-4-13(2)17(9-12)18-10-14-11-19(18)21-20(14)22(26)25(23(21)27)16-7-5-15(24)6-8-16/h3-9,14,18-21H,10-11H2,1-2H3/t14-,18-,19+,20-,21+/m0/s1
InChIKeyDVHJAOIKKDPRIM-YRJNGXSBSA-N
XLogP5.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98337018) is (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1ccc(C)c([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)c1.
What is the InChIKey of (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DVHJAOIKKDPRIM-YRJNGXSBSA-N. The full InChI is InChI=1S/C23H22BrNO2/c1-12-3-4-13(2)17(9-12)18-10-14-11-19(18)21-20(14)22(26)25(23(21)27)16-7-5-15(24)6-8-16/h3-9,14,18-21H,10-11H2,1-2H3/t14-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 424.34 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8R)-4-(4-bromophenyl)-8-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).