7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one

C25H19N5O3 — CID 71462910

IUPAC7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one
SMILESO=c1nc(N(Cc2ccncc2)c2cccnc2)oc2cc(OCc3ccncc3)ccc12
InChIInChI=1S/C25H19N5O3/c31-24-22-4-3-21(32-17-19-7-12-27-13-8-19)14-23(22)33-25(29-24)30(20-2-1-9-28-15-20)16-18-5-10-26-11-6-18/h1-15H,16-17H2
InChIKeyFWCXLOHRGZFZAV-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.29
Rot. Bonds7

About 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one

7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one (PubChem CID 71462910) has the molecular formula C25H19N5O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one
PubChem CID71462910
Molecular FormulaC25H19N5O3
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one
SMILESO=c1nc(N(Cc2ccncc2)c2cccnc2)oc2cc(OCc3ccncc3)ccc12
InChIInChI=1S/C25H19N5O3/c31-24-22-4-3-21(32-17-19-7-12-27-13-8-19)14-23(22)33-25(29-24)30(20-2-1-9-28-15-20)16-18-5-10-26-11-6-18/h1-15H,16-17H2
InChIKeyFWCXLOHRGZFZAV-UHFFFAOYSA-N
XLogP4.29
TPSA94.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one?
The IUPAC name of 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one (CID 71462910) is 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one.
What is the SMILES notation for 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one?
The canonical SMILES for 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one is O=c1nc(N(Cc2ccncc2)c2cccnc2)oc2cc(OCc3ccncc3)ccc12.
What is the InChIKey of 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one?
The InChIKey is FWCXLOHRGZFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3/c31-24-22-4-3-21(32-17-19-7-12-27-13-8-19)14-23(22)33-25(29-24)30(20-2-1-9-28-15-20)16-18-5-10-26-11-6-18/h1-15H,16-17H2.
What are the key properties of 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one?
7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one has a molecular weight of 437.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-4-ylmethoxy)-2-[pyridin-3-yl(pyridin-4-ylmethyl)amino]-1,3-benzoxazin-4-one is sourced from PubChem (CID 71462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).