3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one

C16H17NO — CID 167523062

IUPAC3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one
SMILESCCCCC1(C)C(=O)c2cccc3cncc1c23
InChIInChI=1S/C16H17NO/c1-3-4-8-16(2)13-10-17-9-11-6-5-7-12(14(11)13)15(16)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyFEYPDOHUMSOBER-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.88
Rot. Bonds3

About 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one

3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one (PubChem CID 167523062) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one.

Molecular Properties

Compound Name3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one
PubChem CID167523062
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one
SMILESCCCCC1(C)C(=O)c2cccc3cncc1c23
InChIInChI=1S/C16H17NO/c1-3-4-8-16(2)13-10-17-9-11-6-5-7-12(14(11)13)15(16)18/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyFEYPDOHUMSOBER-UHFFFAOYSA-N
XLogP3.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one?
The IUPAC name of 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one (CID 167523062) is 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one.
What is the SMILES notation for 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one?
The canonical SMILES for 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one is CCCCC1(C)C(=O)c2cccc3cncc1c23.
What is the InChIKey of 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one?
The InChIKey is FEYPDOHUMSOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-3-4-8-16(2)13-10-17-9-11-6-5-7-12(14(11)13)15(16)18/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one?
3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one has a molecular weight of 239.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-one is sourced from PubChem (CID 167523062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).