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

C16H16BrNO3 — CID 124715205

IUPAC(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C16H16BrNO3/c1-7-4-9(17)2-3-11(7)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19)/t8-,10+,12+,13-,14+/m1/s1
InChIKeyOERNYIBFGASXJL-VMOOEMLUSA-N
MW350.21 g/mol
LogP2.89
Rot. Bonds2

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

(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124715205) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124715205
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C16H16BrNO3/c1-7-4-9(17)2-3-11(7)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19)/t8-,10+,12+,13-,14+/m1/s1
InChIKeyOERNYIBFGASXJL-VMOOEMLUSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497077
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
(1R,3S,6R,7R,9R)-N-(4-bromo-2,3-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 2237262
N-(4-bromo-3-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11837843
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
(1R,3R,6S,7R,9R)-N-(2-hydroxy-5-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 11899881
(1R,3R,6R,7S,9R)-N-(2,6-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 22524899
(1S,3R,6S,7R,9R)-N-(4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98224531
(1R,3R,6S,7S,9S)-N-(3-chloro-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 21174750
(1R,3S,6R,7R,9R)-N-(3-chloro-4-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 1262120
(1S,3R,6S,7R,9S)-N-(2-ethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98330100
(1R,3S,6R,7R,9R)-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9057708

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (CID 124715205) is (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is Cc1cc(Br)ccc1NC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@H]3C2.
What is the InChIKey of (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is OERNYIBFGASXJL-VMOOEMLUSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-7-4-9(17)2-3-11(7)18-15(19)13-8-5-10-12(6-8)21-16(20)14(10)13/h2-4,8,10,12-14H,5-6H2,1H3,(H,18,19)/t8-,10+,12+,13-,14+/m1/s1.
What are the key properties of (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 350.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R,9R)-N-(4-bromo-2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124715205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).