2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide

C14H16N4O4 — CID 16674227

IUPAC2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide
SMILESCCc1nn(CC(=O)N(C)OC)c(=O)c2cc3occc3n12
InChIInChI=1S/C14H16N4O4/c1-4-12-15-17(8-13(19)16(2)21-3)14(20)10-7-11-9(18(10)12)5-6-22-11/h5-7H,4,8H2,1-3H3
InChIKeyYMONIPREYAJAGL-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.82
Rot. Bonds4

About 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide (PubChem CID 16674227) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide
PubChem CID16674227
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide
SMILESCCc1nn(CC(=O)N(C)OC)c(=O)c2cc3occc3n12
InChIInChI=1S/C14H16N4O4/c1-4-12-15-17(8-13(19)16(2)21-3)14(20)10-7-11-9(18(10)12)5-6-22-11/h5-7H,4,8H2,1-3H3
InChIKeyYMONIPREYAJAGL-UHFFFAOYSA-N
XLogP0.82
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide?
The IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide (CID 16674227) is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide is CCc1nn(CC(=O)N(C)OC)c(=O)c2cc3occc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide?
The InChIKey is YMONIPREYAJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-4-12-15-17(8-13(19)16(2)21-3)14(20)10-7-11-9(18(10)12)5-6-22-11/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide?
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide has a molecular weight of 304.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-methoxy-N-methylacetamide is sourced from PubChem (CID 16674227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).