ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate

C18H20N2O3 — CID 10990601

IUPACethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate
SMILESCCOC(=O)Cn1nc2c(cc1=O)CCCc1ccc(C)cc1-2
InChIInChI=1S/C18H20N2O3/c1-3-23-17(22)11-20-16(21)10-14-6-4-5-13-8-7-12(2)9-15(13)18(14)19-20/h7-10H,3-6,11H2,1-2H3
InChIKeyKREIEVBXIKVEKA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.27
Rot. Bonds3

About ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate

ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate (PubChem CID 10990601) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate
PubChem CID10990601
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate
SMILESCCOC(=O)Cn1nc2c(cc1=O)CCCc1ccc(C)cc1-2
InChIInChI=1S/C18H20N2O3/c1-3-23-17(22)11-20-16(21)10-14-6-4-5-13-8-7-12(2)9-15(13)18(14)19-20/h7-10H,3-6,11H2,1-2H3
InChIKeyKREIEVBXIKVEKA-UHFFFAOYSA-N
XLogP2.27
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate?
The IUPAC name of ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate (CID 10990601) is ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate.
What is the SMILES notation for ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate?
The canonical SMILES for ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate is CCOC(=O)Cn1nc2c(cc1=O)CCCc1ccc(C)cc1-2.
What is the InChIKey of ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate?
The InChIKey is KREIEVBXIKVEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-23-17(22)11-20-16(21)10-14-6-4-5-13-8-7-12(2)9-15(13)18(14)19-20/h7-10H,3-6,11H2,1-2H3.
What are the key properties of ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate?
ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate has a molecular weight of 312.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(14-methyl-5-oxo-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,6,12,14-pentaen-4-yl)acetate is sourced from PubChem (CID 10990601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).