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

C23H20BrNO3 — CID 98409224

IUPAC(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C23H20BrNO3/c1-12(26)13-2-4-14(5-3-13)18-10-15-11-19(18)21-20(15)22(27)25(23(21)28)17-8-6-16(24)7-9-17/h2-9,15,18-21H,10-11H2,1H3/t15-,18-,19+,20+,21+/m0/s1
InChIKeyTYYDBWHWRWDCEA-NWRWZVFGSA-N
MW438.32 g/mol
LogP4.58
Rot. Bonds3

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

(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98409224) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98409224
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C23H20BrNO3/c1-12(26)13-2-4-14(5-3-13)18-10-15-11-19(18)21-20(15)22(27)25(23(21)28)17-8-6-16(24)7-9-17/h2-9,15,18-21H,10-11H2,1H3/t15-,18-,19+,20+,21+/m0/s1
InChIKeyTYYDBWHWRWDCEA-NWRWZVFGSA-N
XLogP4.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98409224) is (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(=O)c1ccc([C@@H]2C[C@H]3C[C@H]2[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TYYDBWHWRWDCEA-NWRWZVFGSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-12(26)13-2-4-14(5-3-13)18-10-15-11-19(18)21-20(15)22(27)25(23(21)28)17-8-6-16(24)7-9-17/h2-9,15,18-21H,10-11H2,1H3/t15-,18-,19+,20+,21+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 438.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R)-8-(4-acetylphenyl)-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98409224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).