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

C17H18BrNO3 — CID 124713862

IUPAC(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)c(C)c1
InChIInChI=1S/C17H18BrNO3/c1-7-3-4-11(8(2)5-7)19-16(20)12-9-6-10-13(12)17(21)22-15(10)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3,(H,19,20)/t9-,10-,12-,13-,14+,15+/m1/s1
InChIKeyHNVOSKZUPCGDGB-SLQSZJTJSA-N
MW364.24 g/mol
LogP2.81
Rot. Bonds2

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

(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124713862) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124713862
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)c(C)c1
InChIInChI=1S/C17H18BrNO3/c1-7-3-4-11(8(2)5-7)19-16(20)12-9-6-10-13(12)17(21)22-15(10)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3,(H,19,20)/t9-,10-,12-,13-,14+,15+/m1/s1
InChIKeyHNVOSKZUPCGDGB-SLQSZJTJSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-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

(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719131
(1S,2R,3S,6S,7R,9S)-2-bromo-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98178188
(1R,2R,3S,6S,7R,9S)-2-bromo-N-(3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98332890
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336356
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(4-bromo-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124712367
(1R,2S,3S,6S,7R,9S)-2-bromo-N-(4-bromo-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124712369
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124724504
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715162
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-hydroxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124717650
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(4-bromophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98336769
4-[[(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]amino]benzoic acid
CID 124719203

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124713862) is (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)c(C)c1.
What is the InChIKey of (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is HNVOSKZUPCGDGB-SLQSZJTJSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-7-3-4-11(8(2)5-7)19-16(20)12-9-6-10-13(12)17(21)22-15(10)14(9)18/h3-5,9-10,12-15H,6H2,1-2H3,(H,19,20)/t9-,10-,12-,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124713862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).