7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one

C16H16N2O5 — CID 95802344

IUPAC7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one
SMILESCOCCN1Cc2cc3cc4c(cc3nc2OCC1=O)OCO4
InChIInChI=1S/C16H16N2O5/c1-20-3-2-18-7-11-4-10-5-13-14(23-9-22-13)6-12(10)17-16(11)21-8-15(18)19/h4-6H,2-3,7-9H2,1H3
InChIKeyPWJYAPGGRDXRAB-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.33
Rot. Bonds3

About 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one

7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one (PubChem CID 95802344) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one.

Molecular Properties

Compound Name7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one
PubChem CID95802344
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one
SMILESCOCCN1Cc2cc3cc4c(cc3nc2OCC1=O)OCO4
InChIInChI=1S/C16H16N2O5/c1-20-3-2-18-7-11-4-10-5-13-14(23-9-22-13)6-12(10)17-16(11)21-8-15(18)19/h4-6H,2-3,7-9H2,1H3
InChIKeyPWJYAPGGRDXRAB-UHFFFAOYSA-N
XLogP1.33
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one?
The IUPAC name of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one (CID 95802344) is 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one.
What is the SMILES notation for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one?
The canonical SMILES for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one is COCCN1Cc2cc3cc4c(cc3nc2OCC1=O)OCO4.
What is the InChIKey of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one?
The InChIKey is PWJYAPGGRDXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-20-3-2-18-7-11-4-10-5-13-14(23-9-22-13)6-12(10)17-16(11)21-8-15(18)19/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one?
7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one has a molecular weight of 316.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-4,14,16-trioxa-2,7-diazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,17-pentaen-6-one is sourced from PubChem (CID 95802344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).