3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

C26H23NO2 — CID 2786158

IUPAC3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCC1(Cc2ccccc2)C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C26H23NO2/c1-2-3-16-26(17-18-10-5-4-6-11-18)24(28)21-14-9-13-20-19-12-7-8-15-22(19)27(23(20)21)25(26)29/h4-15H,2-3,16-17H2,1H3
InChIKeyCKSUCEHRJPQBAD-UHFFFAOYSA-N
MW381.48 g/mol
LogP6.05
Rot. Bonds5

About 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione

3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (PubChem CID 2786158) has the molecular formula C26H23NO2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.

Molecular Properties

Compound Name3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
PubChem CID2786158
Molecular FormulaC26H23NO2
Molecular Weight381.48 g/mol
Exact Mass381.17
IUPAC Name3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
SMILESCCCCC1(Cc2ccccc2)C(=O)c2cccc3c4ccccc4n(c23)C1=O
InChIInChI=1S/C26H23NO2/c1-2-3-16-26(17-18-10-5-4-6-11-18)24(28)21-14-9-13-20-19-12-7-8-15-22(19)27(23(20)21)25(26)29/h4-15H,2-3,16-17H2,1H3
InChIKeyCKSUCEHRJPQBAD-UHFFFAOYSA-N
XLogP6.05
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The IUPAC name of 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione (CID 2786158) is 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione.
What is the SMILES notation for 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The canonical SMILES for 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is CCCCC1(Cc2ccccc2)C(=O)c2cccc3c4ccccc4n(c23)C1=O.
What is the InChIKey of 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
The InChIKey is CKSUCEHRJPQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-2-3-16-26(17-18-10-5-4-6-11-18)24(28)21-14-9-13-20-19-12-7-8-15-22(19)27(23(20)21)25(26)29/h4-15H,2-3,16-17H2,1H3.
What are the key properties of 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione?
3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-butyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione is sourced from PubChem (CID 2786158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).