11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22N2O2 — CID 121084357

IUPAC11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1C
InChIInChI=1S/C20H22N2O2/c1-13-6-7-16(8-14(13)2)20(24)21-10-15-9-17(12-21)18-4-3-5-19(23)22(18)11-15/h3-8,15,17H,9-12H2,1-2H3
InChIKeyMYXNRZLTWLVIES-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.72
Rot. Bonds1

About 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 121084357) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID121084357
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1C
InChIInChI=1S/C20H22N2O2/c1-13-6-7-16(8-14(13)2)20(24)21-10-15-9-17(12-21)18-4-3-5-19(23)22(18)11-15/h3-8,15,17H,9-12H2,1-2H3
InChIKeyMYXNRZLTWLVIES-UHFFFAOYSA-N
XLogP2.72
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725
(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98206169
11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3589908
(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18397832
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3,4-dimethylbenzamide
CID 46370778
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 136582425
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 121084357) is 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1C.
What is the InChIKey of 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MYXNRZLTWLVIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-13-6-7-16(8-14(13)2)20(24)21-10-15-9-17(12-21)18-4-3-5-19(23)22(18)11-15/h3-8,15,17H,9-12H2,1-2H3.
What are the key properties of 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 322.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 121084357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).