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

C17H18BrNO5 — CID 124724504

IUPAC(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)c(OC)c1
InChIInChI=1S/C17H18BrNO5/c1-22-7-3-4-10(11(5-7)23-2)19-16(20)12-8-6-9-13(12)17(21)24-15(9)14(8)18/h3-5,8-9,12-15H,6H2,1-2H3,(H,19,20)/t8-,9-,12-,13-,14-,15+/m1/s1
InChIKeyZHORBVUXVBQLHV-BMTCLBQJSA-N
MW396.24 g/mol
LogP2.21
Rot. Bonds4

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

(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124724504) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124724504
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)c(OC)c1
InChIInChI=1S/C17H18BrNO5/c1-22-7-3-4-10(11(5-7)23-2)19-16(20)12-8-6-9-13(12)17(21)24-15(9)14(8)18/h3-5,8-9,12-15H,6H2,1-2H3,(H,19,20)/t8-,9-,12-,13-,14-,15+/m1/s1
InChIKeyZHORBVUXVBQLHV-BMTCLBQJSA-N
XLogP2.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-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,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,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124832705
(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
(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
(1S,2R,3S,6S,7R,9S)-2-bromo-N-[4-(2-methylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98337637
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469
(1S,2R,3S,6S,7R,9S)-2-bromo-N-[4-(4-tert-butylphenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98338771
(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,2S,3S,6S,7R,9S)-2-bromo-N-naphthalen-1-yl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124719553
(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
(1S,2S,4R,5S,6R,7R)-7-[(2,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124719474

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (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) is (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is COc1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@@H]3Br)c(OC)c1.
What is the InChIKey of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is ZHORBVUXVBQLHV-BMTCLBQJSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-22-7-3-4-10(11(5-7)23-2)19-16(20)12-8-6-9-13(12)17(21)24-15(9)14(8)18/h3-5,8-9,12-15H,6H2,1-2H3,(H,19,20)/t8-,9-,12-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 396.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7R,9S)-2-bromo-N-(2,4-dimethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124724504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).