2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one

C22H21NO — CID 54530046

IUPAC2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one
SMILESO=C1C(=Cc2cc3c4c(c2)CCCN4CCC3)Cc2ccccc21
InChIInChI=1S/C22H21NO/c24-22-19(14-16-5-1-2-8-20(16)22)13-15-11-17-6-3-9-23-10-4-7-18(12-15)21(17)23/h1-2,5,8,11-13H,3-4,6-7,9-10,14H2
InChIKeyYVWGLGCGEKNNSV-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.21
Rot. Bonds1

About 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one

2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one (PubChem CID 54530046) has the molecular formula C22H21NO and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one
PubChem CID54530046
Molecular FormulaC22H21NO
Molecular Weight315.42 g/mol
Exact Mass315.16
IUPAC Name2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one
SMILESO=C1C(=Cc2cc3c4c(c2)CCCN4CCC3)Cc2ccccc21
InChIInChI=1S/C22H21NO/c24-22-19(14-16-5-1-2-8-20(16)22)13-15-11-17-6-3-9-23-10-4-7-18(12-15)21(17)23/h1-2,5,8,11-13H,3-4,6-7,9-10,14H2
InChIKeyYVWGLGCGEKNNSV-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one?
The IUPAC name of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one (CID 54530046) is 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one is O=C1C(=Cc2cc3c4c(c2)CCCN4CCC3)Cc2ccccc21.
What is the InChIKey of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one?
The InChIKey is YVWGLGCGEKNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO/c24-22-19(14-16-5-1-2-8-20(16)22)13-15-11-17-6-3-9-23-10-4-7-18(12-15)21(17)23/h1-2,5,8,11-13H,3-4,6-7,9-10,14H2.
What are the key properties of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one?
2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one has a molecular weight of 315.42 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 54530046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).