3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one

C17H18N2O3 — CID 44591682

IUPAC3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1Cc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C17H18N2O3/c20-17-19(9-2-10-21-17)12-14-4-6-16(7-5-14)22-13-15-3-1-8-18-11-15/h1,3-8,11H,2,9-10,12-13H2
InChIKeyBOIQVJFQCXUXEE-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.00
Rot. Bonds5

About 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one

3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one (PubChem CID 44591682) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one
PubChem CID44591682
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one
SMILESO=C1OCCCN1Cc1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C17H18N2O3/c20-17-19(9-2-10-21-17)12-14-4-6-16(7-5-14)22-13-15-3-1-8-18-11-15/h1,3-8,11H,2,9-10,12-13H2
InChIKeyBOIQVJFQCXUXEE-UHFFFAOYSA-N
XLogP3.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one (CID 44591682) is 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one is O=C1OCCCN1Cc1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one?
The InChIKey is BOIQVJFQCXUXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17-19(9-2-10-21-17)12-14-4-6-16(7-5-14)22-13-15-3-1-8-18-11-15/h1,3-8,11H,2,9-10,12-13H2.
What are the key properties of 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one?
3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one has a molecular weight of 298.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 44591682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).