ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C22H18N2O4 — CID 58403382

IUPACethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1
InChIInChI=1S/C22H18N2O4/c1-2-27-22(26)19-13-17(28-23-19)14-24-20-10-6-4-8-16(20)12-11-15-7-3-5-9-18(15)21(24)25/h3-10,17H,2,13-14H2,1H3
InChIKeyOGSFDEITZMEZIH-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.75
Rot. Bonds4

About ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 58403382) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID58403382
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Nameethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1
InChIInChI=1S/C22H18N2O4/c1-2-27-22(26)19-13-17(28-23-19)14-24-20-10-6-4-8-16(20)12-11-15-7-3-5-9-18(15)21(24)25/h3-10,17H,2,13-14H2,1H3
InChIKeyOGSFDEITZMEZIH-UHFFFAOYSA-N
XLogP2.75
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 58403382) is ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(CN2C(=O)c3ccccc3C#Cc3ccccc32)C1.
What is the InChIKey of ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is OGSFDEITZMEZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-2-27-22(26)19-13-17(28-23-19)14-24-20-10-6-4-8-16(20)12-11-15-7-3-5-9-18(15)21(24)25/h3-10,17H,2,13-14H2,1H3.
What are the key properties of ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-oxo-2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 58403382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).