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

C15H12BrCl2NO3 — CID 98336356

IUPAC(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C15H12BrCl2NO3/c16-12-6-4-7-11(15(21)22-13(7)12)10(6)14(20)19-9-2-1-5(17)3-8(9)18/h1-3,6-7,10-13H,4H2,(H,19,20)/t6-,7-,10+,11+,12-,13+/m1/s1
InChIKeyUQSQLEDRQPHCSK-BMMXIWBESA-N
MW405.08 g/mol
LogP3.50
Rot. Bonds2

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

(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 98336356) has the molecular formula C15H12BrCl2NO3 and a molecular weight of 405.08 g/mol. Its IUPAC name is (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID98336356
Molecular FormulaC15H12BrCl2NO3
Molecular Weight405.08 g/mol
Exact Mass402.94
IUPAC Name(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br
InChIInChI=1S/C15H12BrCl2NO3/c16-12-6-4-7-11(15(21)22-13(7)12)10(6)14(20)19-9-2-1-5(17)3-8(9)18/h1-3,6-7,10-13H,4H2,(H,19,20)/t6-,7-,10+,11+,12-,13+/m1/s1
InChIKeyUQSQLEDRQPHCSK-BMMXIWBESA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.08
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-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-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469
(1S,2R,3S,6S,7R,9R)-2-bromo-N-[4-(2,4-dichlorophenoxy)phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 41133010
(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
(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,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,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,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
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
(1R,2S,3S,6R,7R,9S)-2-bromo-N-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
(1R,2R,3S,6R,7R,9S)-2-bromo-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124716127

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (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) is (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2Br.
What is the InChIKey of (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is UQSQLEDRQPHCSK-BMMXIWBESA-N. The full InChI is InChI=1S/C15H12BrCl2NO3/c16-12-6-4-7-11(15(21)22-13(7)12)10(6)14(20)19-9-2-1-5(17)3-8(9)18/h1-3,6-7,10-13H,4H2,(H,19,20)/t6-,7-,10+,11+,12-,13+/m1/s1.
What are the key properties of (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 405.08 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S,7R,9R)-2-bromo-N-(2,4-dichlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 98336356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).