3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C19H25NO2 — CID 54687629

IUPAC3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCCCCCc1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-6-11-16-18(21)15-12-7-9-14-10-8-13-20(17(14)15)19(16)22/h7,9,12,21H,2-6,8,10-11,13H2,1H3
InChIKeySHOKFEOCBCYCRK-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.17
Rot. Bonds6

About 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 54687629) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID54687629
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESCCCCCCCc1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-6-11-16-18(21)15-12-7-9-14-10-8-13-20(17(14)15)19(16)22/h7,9,12,21H,2-6,8,10-11,13H2,1H3
InChIKeySHOKFEOCBCYCRK-UHFFFAOYSA-N
XLogP4.17
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 54687629) is 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is CCCCCCCc1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is SHOKFEOCBCYCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-4-5-6-11-16-18(21)15-12-7-9-14-10-8-13-20(17(14)15)19(16)22/h7,9,12,21H,2-6,8,10-11,13H2,1H3.
What are the key properties of 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 299.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 54687629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).