4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one

C12H18N2O — CID 59803023

IUPAC4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one
SMILESCC(C)C1=NC2C3CCC(C3)C2C(=O)N1
InChIInChI=1S/C12H18N2O/c1-6(2)11-13-10-8-4-3-7(5-8)9(10)12(15)14-11/h6-10H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyJYVWNYWCTLTRIM-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.59
Rot. Bonds1

About 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one

4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one (PubChem CID 59803023) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one.

Molecular Properties

Compound Name4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one
PubChem CID59803023
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one
SMILESCC(C)C1=NC2C3CCC(C3)C2C(=O)N1
InChIInChI=1S/C12H18N2O/c1-6(2)11-13-10-8-4-3-7(5-8)9(10)12(15)14-11/h6-10H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyJYVWNYWCTLTRIM-UHFFFAOYSA-N
XLogP1.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one?
The IUPAC name of 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one (CID 59803023) is 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one.
What is the SMILES notation for 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one?
The canonical SMILES for 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one is CC(C)C1=NC2C3CCC(C3)C2C(=O)N1.
What is the InChIKey of 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one?
The InChIKey is JYVWNYWCTLTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-6(2)11-13-10-8-4-3-7(5-8)9(10)12(15)14-11/h6-10H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one?
4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one has a molecular weight of 206.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5-diazatricyclo[6.2.1.02,7]undec-3-en-6-one is sourced from PubChem (CID 59803023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).