(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C17H28N2O2 — CID 110194972

IUPAC(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H28N2O2/c1-17(2,3)8-16(21)18-9-12-7-13(11-18)14-5-4-6-15(20)19(14)10-12/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyBXAQYJFRXGVOJJ-MGPQQGTHSA-N
MW292.42 g/mol
LogP2.28
Rot. Bonds1

About (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110194972) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110194972
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C17H28N2O2/c1-17(2,3)8-16(21)18-9-12-7-13(11-18)14-5-4-6-15(20)19(14)10-12/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyBXAQYJFRXGVOJJ-MGPQQGTHSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110194972) is (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(C)(C)CC(=O)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BXAQYJFRXGVOJJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2,3)8-16(21)18-9-12-7-13(11-18)14-5-4-6-15(20)19(14)10-12/h12-14H,4-11H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 292.42 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).