ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate

C18H22N2O3 — CID 59727178

IUPACethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate
SMILESCC=C1C2C=C(C)CC1(NC(=O)OCC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C18H22N2O3/c1-4-13-12-8-11(3)10-18(13,20-17(22)23-5-2)14-6-7-16(21)19-15(14)9-12/h4,6-8,12H,5,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXIMZFDITCBNWTJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.78
Rot. Bonds2

About ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate

ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate (PubChem CID 59727178) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate
PubChem CID59727178
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate
SMILESCC=C1C2C=C(C)CC1(NC(=O)OCC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C18H22N2O3/c1-4-13-12-8-11(3)10-18(13,20-17(22)23-5-2)14-6-7-16(21)19-15(14)9-12/h4,6-8,12H,5,9-10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXIMZFDITCBNWTJ-UHFFFAOYSA-N
XLogP2.78
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate?
The IUPAC name of ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate (CID 59727178) is ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate.
What is the SMILES notation for ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate?
The canonical SMILES for ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate is CC=C1C2C=C(C)CC1(NC(=O)OCC)c1ccc(=O)[nH]c1C2.
What is the InChIKey of ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate?
The InChIKey is XIMZFDITCBNWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-13-12-8-11(3)10-18(13,20-17(22)23-5-2)14-6-7-16(21)19-15(14)9-12/h4,6-8,12H,5,9-10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate?
ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate has a molecular weight of 314.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate is sourced from PubChem (CID 59727178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).