(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C20H20N2O3 — CID 905070

IUPAC(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2
InChIInChI=1S/C20H20N2O3/c1-12-7-3-5-9-15(12)21-18(23)17-14-11-20(2,22-19(17)24)25-16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3,(H,21,23)(H,22,24)/t14-,17-,20-/m1/s1
InChIKeyFLQBLCMWYJSTFH-WIBUTAKZSA-N
MW336.39 g/mol
LogP2.96
Rot. Bonds2

About (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 905070) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID905070
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2
InChIInChI=1S/C20H20N2O3/c1-12-7-3-5-9-15(12)21-18(23)17-14-11-20(2,22-19(17)24)25-16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3,(H,21,23)(H,22,24)/t14-,17-,20-/m1/s1
InChIKeyFLQBLCMWYJSTFH-WIBUTAKZSA-N
XLogP2.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140225
(1R,9R,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140224
(1R,9S,12R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 6574741
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
N-(2,5-dimethylphenyl)-10-ethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23903975
12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 18559822
(1S,9S,12S)-12-(3,4-dimethylphenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 7184696
2,2-dimethyl-N-(2-methylphenyl)-5-oxooxolane-3-carboxamide
CID 2942110

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 905070) is (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is Cc1ccccc1NC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2.
What is the InChIKey of (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is FLQBLCMWYJSTFH-WIBUTAKZSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-7-3-5-9-15(12)21-18(23)17-14-11-20(2,22-19(17)24)25-16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3,(H,21,23)(H,22,24)/t14-,17-,20-/m1/s1.
What are the key properties of (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 905070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).