(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

C21H22N2O3 — CID 98124009

IUPAC(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
SMILESC[C@H](NC(=O)[C@H]1C(=O)N[C@]2(C)C[C@@H]1c1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-13(14-8-4-3-5-9-14)22-19(24)18-16-12-21(2,23-20(18)25)26-17-11-7-6-10-15(16)17/h3-11,13,16,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,16+,18-,21-/m0/s1
InChIKeyMGLGNRUFJWMDFB-ZOOISWSASA-N
MW350.42 g/mol
LogP2.89
Rot. Bonds3

About (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

(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 (PubChem CID 98124009) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98124009
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@H]1C(=O)N[C@]2(C)C[C@@H]1c1ccccc1O2)c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-13(14-8-4-3-5-9-14)22-19(24)18-16-12-21(2,23-20(18)25)26-17-11-7-6-10-15(16)17/h3-11,13,16,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,16+,18-,21-/m0/s1
InChIKeyMGLGNRUFJWMDFB-ZOOISWSASA-N
XLogP2.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,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
(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
(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
(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
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-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
(1R)-2,2-difluoro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058749
(1S)-2,2-dichloro-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 139058748

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@H]1C(=O)N[C@]2(C)C[C@@H]1c1ccccc1O2)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MGLGNRUFJWMDFB-ZOOISWSASA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(14-8-4-3-5-9-14)22-19(24)18-16-12-21(2,23-20(18)25)26-17-11-7-6-10-15(16)17/h3-11,13,16,18H,12H2,1-2H3,(H,22,24)(H,23,25)/t13-,16+,18-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98124009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).