(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

C16H15Br2NO4 — CID 124712367

IUPAC(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
SMILESCOc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C16H15Br2NO4/c1-22-10-4-6(17)2-3-9(10)19-15(20)11-7-5-8-12(11)16(21)23-14(8)13(7)18/h2-4,7-8,11-14H,5H2,1H3,(H,19,20)/t7-,8-,11-,12-,13-,14+/m1/s1
InChIKeyAESNCYHFSFMKKD-CQSLXQFASA-N
MW445.11 g/mol
LogP2.97
Rot. Bonds3

About (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

(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 (PubChem CID 124712367) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124712367
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Name(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
SMILESCOc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]31)[C@@H]2Br
InChIInChI=1S/C16H15Br2NO4/c1-22-10-4-6(17)2-3-9(10)19-15(20)11-7-5-8-12(11)16(21)23-14(8)13(7)18/h2-4,7-8,11-14H,5H2,1H3,(H,19,20)/t7-,8-,11-,12-,13-,14+/m1/s1
InChIKeyAESNCYHFSFMKKD-CQSLXQFASA-N
XLogP2.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Br)ccc1NC(=O)[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,6R,7R,9S)-2-bromo-N-(4-bromo-2-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is AESNCYHFSFMKKD-CQSLXQFASA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-22-10-4-6(17)2-3-9(10)19-15(20)11-7-5-8-12(11)16(21)23-14(8)13(7)18/h2-4,7-8,11-14H,5H2,1H3,(H,19,20)/t7-,8-,11-,12-,13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124712367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).