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

C16H16BrNO4 — CID 124832705

IUPAC(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@H]3Br)c1
InChIInChI=1S/C16H16BrNO4/c1-21-8-4-2-3-7(5-8)18-15(19)11-9-6-10-12(11)16(20)22-14(10)13(9)17/h2-5,9-14H,6H2,1H3,(H,18,19)/t9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyOSEAXCUOZSYCBU-TVQXOTEMSA-N
MW366.21 g/mol
LogP2.20
Rot. Bonds3

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

(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide (PubChem CID 124832705) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
PubChem CID124832705
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@H]3Br)c1
InChIInChI=1S/C16H16BrNO4/c1-21-8-4-2-3-7(5-8)18-15(19)11-9-6-10-12(11)16(20)22-14(10)13(9)17/h2-5,9-14H,6H2,1H3,(H,18,19)/t9-,10-,11-,12+,13+,14+/m1/s1
InChIKeyOSEAXCUOZSYCBU-TVQXOTEMSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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,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-bromo-3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124715680
(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
(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
(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
(1S,2R,3S,4R)-2-N,3-N-bis(3-methoxyphenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6967054
(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-(2,4-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 124713862
2-bromo-N-(2-chlorophenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 5298469
(1R,3S,6R,7R,9R)-N-[4-[(3-methoxyphenyl)carbamoyl]phenyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7268947

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The IUPAC name of (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) is (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide.
What is the SMILES notation for (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The canonical SMILES for (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is COc1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]42)[C@H]3Br)c1.
What is the InChIKey of (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
The InChIKey is OSEAXCUOZSYCBU-TVQXOTEMSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-21-8-4-2-3-7(5-8)18-15(19)11-9-6-10-12(11)16(20)22-14(10)13(9)17/h2-5,9-14H,6H2,1H3,(H,18,19)/t9-,10-,11-,12+,13+,14+/m1/s1.
What are the key properties of (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide?
(1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide has a molecular weight of 366.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,7R,9S)-2-bromo-N-(3-methoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide is sourced from PubChem (CID 124832705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).