3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one

C18H22N2O3 — CID 67081726

IUPAC3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one
SMILESCOc1cccc2c(=O)c(CN3CCN4CCC3CC4)coc12
InChIInChI=1S/C18H22N2O3/c1-22-16-4-2-3-15-17(21)13(12-23-18(15)16)11-20-10-9-19-7-5-14(20)6-8-19/h2-4,12,14H,5-11H2,1H3
InChIKeyLBRWAHSEDRPNEA-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.08
Rot. Bonds3

About 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one

3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one (PubChem CID 67081726) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one.

Molecular Properties

Compound Name3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one
PubChem CID67081726
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one
SMILESCOc1cccc2c(=O)c(CN3CCN4CCC3CC4)coc12
InChIInChI=1S/C18H22N2O3/c1-22-16-4-2-3-15-17(21)13(12-23-18(15)16)11-20-10-9-19-7-5-14(20)6-8-19/h2-4,12,14H,5-11H2,1H3
InChIKeyLBRWAHSEDRPNEA-UHFFFAOYSA-N
XLogP2.08
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one?
The IUPAC name of 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one (CID 67081726) is 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one.
What is the SMILES notation for 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one?
The canonical SMILES for 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one is COc1cccc2c(=O)c(CN3CCN4CCC3CC4)coc12.
What is the InChIKey of 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one?
The InChIKey is LBRWAHSEDRPNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-16-4-2-3-15-17(21)13(12-23-18(15)16)11-20-10-9-19-7-5-14(20)6-8-19/h2-4,12,14H,5-11H2,1H3.
What are the key properties of 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one?
3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one has a molecular weight of 314.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one is sourced from PubChem (CID 67081726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).