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

C20H25N3O3 — CID 154554074

IUPAC(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one
SMILESCCO/N=C1\O/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N1CC
InChIInChI=1S/C20H25N3O3/c1-3-23-19(24)17(26-20(23)21-25-4-2)13-14-11-15-7-5-9-22-10-6-8-16(12-14)18(15)22/h11-13H,3-10H2,1-2H3/b17-13+,21-20-
InChIKeyZMEPRDSDVRWJHM-NBEBQTRCSA-N
MW355.44 g/mol
LogP2.91
Rot. Bonds4

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

(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one (PubChem CID 154554074) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one
PubChem CID154554074
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one
SMILESCCO/N=C1\O/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N1CC
InChIInChI=1S/C20H25N3O3/c1-3-23-19(24)17(26-20(23)21-25-4-2)13-14-11-15-7-5-9-22-10-6-8-16(12-14)18(15)22/h11-13H,3-10H2,1-2H3/b17-13+,21-20-
InChIKeyZMEPRDSDVRWJHM-NBEBQTRCSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one?
The IUPAC name of (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one (CID 154554074) is (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one is CCO/N=C1\O/C(=C/c2cc3c4c(c2)CCCN4CCC3)C(=O)N1CC.
What is the InChIKey of (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one?
The InChIKey is ZMEPRDSDVRWJHM-NBEBQTRCSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-23-19(24)17(26-20(23)21-25-4-2)13-14-11-15-7-5-9-22-10-6-8-16(12-14)18(15)22/h11-13H,3-10H2,1-2H3/b17-13+,21-20-.
What are the key properties of (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one?
(2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one has a molecular weight of 355.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-2-ethoxyimino-3-ethyl-1,3-oxazolidin-4-one is sourced from PubChem (CID 154554074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).