(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H18BrNO2 — CID 98257633

IUPAC(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(Br)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C17H18BrNO2/c1-2-9-8-12(18)5-6-13(9)19-16(20)14-10-3-4-11(7-10)15(14)17(19)21/h5-6,8,10-11,14-15H,2-4,7H2,1H3/t10-,11-,14+,15+/m0/s1
InChIKeyRWPJEXGSIKSLJT-UOVKNHIHSA-N
MW348.24 g/mol
LogP3.55
Rot. Bonds2

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

(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98257633) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98257633
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(Br)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O
InChIInChI=1S/C17H18BrNO2/c1-2-9-8-12(18)5-6-13(9)19-16(20)14-10-3-4-11(7-10)15(14)17(19)21/h5-6,8,10-11,14-15H,2-4,7H2,1H3/t10-,11-,14+,15+/m0/s1
InChIKeyRWPJEXGSIKSLJT-UOVKNHIHSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.55
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 (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98257633) is (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(Br)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RWPJEXGSIKSLJT-UOVKNHIHSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-2-9-8-12(18)5-6-13(9)19-16(20)14-10-3-4-11(7-10)15(14)17(19)21/h5-6,8,10-11,14-15H,2-4,7H2,1H3/t10-,11-,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 348.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(4-bromo-2-ethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98257633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).