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

C18H22N2O3 — CID 15481023

IUPACmethyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate
SMILESC/C=C1\C2C=C(CC)CC1(NC(=O)OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C18H22N2O3/c1-4-11-8-12-9-15-14(6-7-16(21)19-15)18(10-11,13(12)5-2)20-17(22)23-3/h5-8,12H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/b13-5+
InChIKeyPULZLKWPNUFPLA-WLRTZDKTSA-N
MW314.39 g/mol
LogP2.78
Rot. Bonds2

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

methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate (PubChem CID 15481023) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate
PubChem CID15481023
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate
SMILESC/C=C1\C2C=C(CC)CC1(NC(=O)OC)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C18H22N2O3/c1-4-11-8-12-9-15-14(6-7-16(21)19-15)18(10-11,13(12)5-2)20-17(22)23-3/h5-8,12H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/b13-5+
InChIKeyPULZLKWPNUFPLA-WLRTZDKTSA-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 methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate?
The IUPAC name of methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate (CID 15481023) is methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate.
What is the SMILES notation for methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate?
The canonical SMILES for methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate is C/C=C1\C2C=C(CC)CC1(NC(=O)OC)c1ccc(=O)[nH]c1C2.
What is the InChIKey of methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate?
The InChIKey is PULZLKWPNUFPLA-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-11-8-12-9-15-14(6-7-16(21)19-15)18(10-11,13(12)5-2)20-17(22)23-3/h5-8,12H,4,9-10H2,1-3H3,(H,19,21)(H,20,22)/b13-5+.
What are the key properties of methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate?
methyl N-[(13E)-11-ethyl-13-ethylidene-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 methyl N-[(13E)-11-ethyl-13-ethylidene-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]carbamate is sourced from PubChem (CID 15481023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).