1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one

C30H33NO — CID 58453040

IUPAC1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C30H33NO/c1-2-3-6-15-29(32)24-20-27-25(22-11-7-4-8-12-22)16-18-31-19-17-26(28(21-24)30(27)31)23-13-9-5-10-14-23/h4-5,7-14,20-21,25-26H,2-3,6,15-19H2,1H3
InChIKeyUFYGAHAVDJJNPE-UHFFFAOYSA-N
MW423.60 g/mol
LogP7.33
Rot. Bonds7

About 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one

1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one (PubChem CID 58453040) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one.

Molecular Properties

Compound Name1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one
PubChem CID58453040
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one
SMILESCCCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C30H33NO/c1-2-3-6-15-29(32)24-20-27-25(22-11-7-4-8-12-22)16-18-31-19-17-26(28(21-24)30(27)31)23-13-9-5-10-14-23/h4-5,7-14,20-21,25-26H,2-3,6,15-19H2,1H3
InChIKeyUFYGAHAVDJJNPE-UHFFFAOYSA-N
XLogP7.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one?
The IUPAC name of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one (CID 58453040) is 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one.
What is the SMILES notation for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one?
The canonical SMILES for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one is CCCCCC(=O)c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1.
What is the InChIKey of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one?
The InChIKey is UFYGAHAVDJJNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO/c1-2-3-6-15-29(32)24-20-27-25(22-11-7-4-8-12-22)16-18-31-19-17-26(28(21-24)30(27)31)23-13-9-5-10-14-23/h4-5,7-14,20-21,25-26H,2-3,6,15-19H2,1H3.
What are the key properties of 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one?
1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one has a molecular weight of 423.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)hexan-1-one is sourced from PubChem (CID 58453040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).