(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

C17H17Br2NO3 — CID 124715680

IUPAC(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
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)cc(C)c1Br
InChIInChI=1S/C17H17Br2NO3/c1-6-3-8(4-7(2)13(6)18)20-16(21)11-9-5-10-12(11)17(22)23-15(10)14(9)19/h3-4,9-12,14-15H,5H2,1-2H3,(H,20,21)/t9-,10-,11-,12-,14+,15+/m1/s1
InChIKeyPINVYHJFBDEFNH-YTDSDZJUSA-N
MW443.14 g/mol
LogP3.58
Rot. Bonds2

About (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

(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 (PubChem CID 124715680) has the molecular formula C17H17Br2NO3 and a molecular weight of 443.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124715680
Molecular FormulaC17H17Br2NO3
Molecular Weight443.14 g/mol
Exact Mass440.96
IUPAC Name(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
SMILESCc1cc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)cc(C)c1Br
InChIInChI=1S/C17H17Br2NO3/c1-6-3-8(4-7(2)13(6)18)20-16(21)11-9-5-10-12(11)17(22)23-15(10)14(9)19/h3-4,9-12,14-15H,5H2,1-2H3,(H,20,21)/t9-,10-,11-,12-,14+,15+/m1/s1
InChIKeyPINVYHJFBDEFNH-YTDSDZJUSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 53.58
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-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Br)cc(C)c1Br.
What is the InChIKey of (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?
The InChIKey is PINVYHJFBDEFNH-YTDSDZJUSA-N. The full InChI is InChI=1S/C17H17Br2NO3/c1-6-3-8(4-7(2)13(6)18)20-16(21)11-9-5-10-12(11)17(22)23-15(10)14(9)19/h3-4,9-12,14-15H,5H2,1-2H3,(H,20,21)/t9-,10-,11-,12-,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.14 g/mol, XLogP of 3.58, 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-(4-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124715680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).