(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

C17H18BrNO3 — CID 2237262

IUPAC(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1c(Br)ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1C
InChIInChI=1S/C17H18BrNO3/c1-7-8(2)12(4-3-11(7)18)19-16(20)14-9-5-10-13(6-9)22-17(21)15(10)14/h3-4,9-10,13-15H,5-6H2,1-2H3,(H,19,20)/t9-,10+,13+,14-,15-/m1/s1
InChIKeySNZOZEUILLVFRY-UFNBPRGBSA-N
MW364.24 g/mol
LogP3.20
Rot. Bonds2

About (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide

(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 2237262) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID2237262
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1c(Br)ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1C
InChIInChI=1S/C17H18BrNO3/c1-7-8(2)12(4-3-11(7)18)19-16(20)14-9-5-10-13(6-9)22-17(21)15(10)14/h3-4,9-10,13-15H,5-6H2,1-2H3,(H,19,20)/t9-,10+,13+,14-,15-/m1/s1
InChIKeySNZOZEUILLVFRY-UFNBPRGBSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide 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

[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164226
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715205
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11837843
N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11899881
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98330100
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 2237262) is (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1c(Br)ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1C.
What is the InChIKey of (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is SNZOZEUILLVFRY-UFNBPRGBSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-7-8(2)12(4-3-11(7)18)19-16(20)14-9-5-10-13(6-9)22-17(21)15(10)14/h3-4,9-10,13-15H,5-6H2,1-2H3,(H,19,20)/t9-,10+,13+,14-,15-/m1/s1.
What are the key properties of (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 2237262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).