11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one

C17H23NO — CID 70418773

IUPAC11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one
SMILESCCCCCN1C=CC2=CCCC3CCC(=C23)C1=O
InChIInChI=1S/C17H23NO/c1-2-3-4-11-18-12-10-14-7-5-6-13-8-9-15(16(13)14)17(18)19/h7,10,12-13H,2-6,8-9,11H2,1H3
InChIKeyPLQDUPLLSLRCSQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.96
Rot. Bonds4

About 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one

11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one (PubChem CID 70418773) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one.

Molecular Properties

Compound Name11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one
PubChem CID70418773
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one
SMILESCCCCCN1C=CC2=CCCC3CCC(=C23)C1=O
InChIInChI=1S/C17H23NO/c1-2-3-4-11-18-12-10-14-7-5-6-13-8-9-15(16(13)14)17(18)19/h7,10,12-13H,2-6,8-9,11H2,1H3
InChIKeyPLQDUPLLSLRCSQ-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one?
The IUPAC name of 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one (CID 70418773) is 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one.
What is the SMILES notation for 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one?
The canonical SMILES for 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one is CCCCCN1C=CC2=CCCC3CCC(=C23)C1=O.
What is the InChIKey of 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one?
The InChIKey is PLQDUPLLSLRCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-3-4-11-18-12-10-14-7-5-6-13-8-9-15(16(13)14)17(18)19/h7,10,12-13H,2-6,8-9,11H2,1H3.
What are the key properties of 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one?
11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one has a molecular weight of 257.38 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pentyl-11-azatricyclo[6.4.1.04,13]trideca-1(13),7,9-trien-12-one is sourced from PubChem (CID 70418773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).