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

C23H26N2O3 — CID 7215950

IUPAC(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCCN1C(=O)[C@@H](C(=O)N[C@@H](C)c2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12
InChIInChI=1S/C23H26N2O3/c1-4-25-22(27)20(21(26)24-15(2)16-10-6-5-7-11-16)18-14-23(25,3)28-19-13-9-8-12-17(18)19/h5-13,15,18,20H,4,14H2,1-3H3,(H,24,26)/t15-,18-,20+,23-/m0/s1
InChIKeyIBJXYVQUQVHMFM-NRLYLRGFSA-N
MW378.47 g/mol
LogP3.62
Rot. Bonds4

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

(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 7215950) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID7215950
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCCN1C(=O)[C@@H](C(=O)N[C@@H](C)c2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12
InChIInChI=1S/C23H26N2O3/c1-4-25-22(27)20(21(26)24-15(2)16-10-6-5-7-11-16)18-14-23(25,3)28-19-13-9-8-12-17(18)19/h5-13,15,18,20H,4,14H2,1-3H3,(H,24,26)/t15-,18-,20+,23-/m0/s1
InChIKeyIBJXYVQUQVHMFM-NRLYLRGFSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,12S)-10-ethyl-9-methyl-11-oxo-N-[(1R)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 124719914
(1S,9S,12S)-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98124009
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
(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
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23906193
(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 7425440
(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51668874
10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128963256
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429736
(1R,9R,12S)-9-methyl-11-oxo-10-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428591

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 7215950) is (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CCN1C(=O)[C@@H](C(=O)N[C@@H](C)c2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12.
What is the InChIKey of (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is IBJXYVQUQVHMFM-NRLYLRGFSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-25-22(27)20(21(26)24-15(2)16-10-6-5-7-11-16)18-14-23(25,3)28-19-13-9-8-12-17(18)19/h5-13,15,18,20H,4,14H2,1-3H3,(H,24,26)/t15-,18-,20+,23-/m0/s1.
What are the key properties of (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 378.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 7215950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).