(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C13H13Cl3N2O2 — CID 6574328

IUPAC(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2O2/c14-13(15,16)12(20)17-5-8-4-9(7-17)10-2-1-3-11(19)18(10)6-8/h1-3,8-9H,4-7H2/t8-,9+/m0/s1
InChIKeySGMKHRGQLWSOLT-DTWKUNHWSA-N
MW335.62 g/mol
LogP2.16
Rot. Bonds

About (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 6574328) has the molecular formula C13H13Cl3N2O2 and a molecular weight of 335.62 g/mol. Its IUPAC name is (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID6574328
Molecular FormulaC13H13Cl3N2O2
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl
InChIInChI=1S/C13H13Cl3N2O2/c14-13(15,16)12(20)17-5-8-4-9(7-17)10-2-1-3-11(19)18(10)6-8/h1-3,8-9H,4-7H2/t8-,9+/m0/s1
InChIKeySGMKHRGQLWSOLT-DTWKUNHWSA-N
XLogP2.16
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(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
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1R,9S)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 132760919
11-(3-cyclopentylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084352
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 6574328) is (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl.
What is the InChIKey of (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SGMKHRGQLWSOLT-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H13Cl3N2O2/c14-13(15,16)12(20)17-5-8-4-9(7-17)10-2-1-3-11(19)18(10)6-8/h1-3,8-9H,4-7H2/t8-,9+/m0/s1.
What are the key properties of (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 335.62 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 6574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).