6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one

C17H21NO2 — CID 154987210

IUPAC6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one
SMILESC=C1C2CN(C(C)=O)C3=CC(=O)C4CCCCCC4C132
InChIInChI=1S/C17H21NO2/c1-10-14-9-18(11(2)19)16-8-15(20)12-6-4-3-5-7-13(12)17(10,14)16/h8,12-14H,1,3-7,9H2,2H3
InChIKeyLEHYIMPRTKWOOK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds

About 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one

6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one (PubChem CID 154987210) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one.

Molecular Properties

Compound Name6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one
PubChem CID154987210
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one
SMILESC=C1C2CN(C(C)=O)C3=CC(=O)C4CCCCCC4C132
InChIInChI=1S/C17H21NO2/c1-10-14-9-18(11(2)19)16-8-15(20)12-6-4-3-5-7-13(12)17(10,14)16/h8,12-14H,1,3-7,9H2,2H3
InChIKeyLEHYIMPRTKWOOK-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one?
The IUPAC name of 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one (CID 154987210) is 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one.
What is the SMILES notation for 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one?
The canonical SMILES for 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one is C=C1C2CN(C(C)=O)C3=CC(=O)C4CCCCCC4C132.
What is the InChIKey of 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one?
The InChIKey is LEHYIMPRTKWOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-10-14-9-18(11(2)19)16-8-15(20)12-6-4-3-5-7-13(12)17(10,14)16/h8,12-14H,1,3-7,9H2,2H3.
What are the key properties of 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one?
6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one has a molecular weight of 271.36 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-methylidene-6-azatetracyclo[8.5.0.02,4.02,7]pentadec-7-en-9-one is sourced from PubChem (CID 154987210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).