(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one

C18H21N3O — CID 139475690

IUPAC(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)N1C
InChIInChI=1S/C18H21N3O/c1-12-19-16(18(22)20(12)2)11-13-9-14-5-3-7-21-8-4-6-15(10-13)17(14)21/h9-11H,3-8H2,1-2H3/b16-11-
InChIKeyOKTDAJLGZDQKDX-WJDWOHSUSA-N
MW295.39 g/mol
LogP2.62
Rot. Bonds1

About (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one (PubChem CID 139475690) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
PubChem CID139475690
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one
SMILESCC1=N/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)N1C
InChIInChI=1S/C18H21N3O/c1-12-19-16(18(22)20(12)2)11-13-9-14-5-3-7-21-8-4-6-15(10-13)17(14)21/h9-11H,3-8H2,1-2H3/b16-11-
InChIKeyOKTDAJLGZDQKDX-WJDWOHSUSA-N
XLogP2.62
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one?
The IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one (CID 139475690) is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one.
What is the SMILES notation for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one?
The canonical SMILES for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one is CC1=N/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)N1C.
What is the InChIKey of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one?
The InChIKey is OKTDAJLGZDQKDX-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-19-16(18(22)20(12)2)11-13-9-14-5-3-7-21-8-4-6-15(10-13)17(14)21/h9-11H,3-8H2,1-2H3/b16-11-.
What are the key properties of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one?
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one has a molecular weight of 295.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2,3-dimethylimidazol-4-one is sourced from PubChem (CID 139475690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).