(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C13H15NO2 — CID 668028

IUPAC(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C[C@H]2C[C@]1(C)Oc1ccccc12
InChIInChI=1S/C13H15NO2/c1-13-8-9(7-12(15)14(13)2)10-5-3-4-6-11(10)16-13/h3-6,9H,7-8H2,1-2H3/t9-,13-/m0/s1
InChIKeyLFJWBPVQUSINGS-ZANVPECISA-N
MW217.27 g/mol
LogP2.13
Rot. Bonds

About (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 668028) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID668028
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C[C@H]2C[C@]1(C)Oc1ccccc12
InChIInChI=1S/C13H15NO2/c1-13-8-9(7-12(15)14(13)2)10-5-3-4-6-11(10)16-13/h3-6,9H,7-8H2,1-2H3/t9-,13-/m0/s1
InChIKeyLFJWBPVQUSINGS-ZANVPECISA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Related Compounds

(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
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
10-(3-aminopropyl)-9-(4-methylphenyl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 15906347
(1S,9R,12R)-12-(3,4-dimethylphenyl)sulfonyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 99844358
9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006048
9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 75481143
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,12R)-9,10-dimethyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 100887133
2-acetyloxy-2-(9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)acetic acid
CID 67813301
9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 3239988
5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-methylpiperidin-2-one
CID 81140242

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 668028) is (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CN1C(=O)C[C@H]2C[C@]1(C)Oc1ccccc12.
What is the InChIKey of (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is LFJWBPVQUSINGS-ZANVPECISA-N. The full InChI is InChI=1S/C13H15NO2/c1-13-8-9(7-12(15)14(13)2)10-5-3-4-6-11(10)16-13/h3-6,9H,7-8H2,1-2H3/t9-,13-/m0/s1.
What are the key properties of (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 217.27 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 668028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).