1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one

C29H23N5O4 — CID 166378743

IUPAC1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(-c2noc(-c3ccc(Oc4ccc(Oc5ccccc5)cc4)nc3)n2)cc1
InChIInChI=1S/C29H23N5O4/c35-29-30-17-4-18-34(29)22-10-7-20(8-11-22)27-32-28(38-33-27)21-9-16-26(31-19-21)37-25-14-12-24(13-15-25)36-23-5-2-1-3-6-23/h1-3,5-16,19H,4,17-18H2,(H,30,35)
InChIKeyRHQHJXWAVDKWOJ-UHFFFAOYSA-N
MW505.53 g/mol
LogP6.30
Rot. Bonds7

About 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one

1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one (PubChem CID 166378743) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
PubChem CID166378743
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc(-c2noc(-c3ccc(Oc4ccc(Oc5ccccc5)cc4)nc3)n2)cc1
InChIInChI=1S/C29H23N5O4/c35-29-30-17-4-18-34(29)22-10-7-20(8-11-22)27-32-28(38-33-27)21-9-16-26(31-19-21)37-25-14-12-24(13-15-25)36-23-5-2-1-3-6-23/h1-3,5-16,19H,4,17-18H2,(H,30,35)
InChIKeyRHQHJXWAVDKWOJ-UHFFFAOYSA-N
XLogP6.30
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one (CID 166378743) is 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1ccc(-c2noc(-c3ccc(Oc4ccc(Oc5ccccc5)cc4)nc3)n2)cc1.
What is the InChIKey of 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
The InChIKey is RHQHJXWAVDKWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4/c35-29-30-17-4-18-34(29)22-10-7-20(8-11-22)27-32-28(38-33-27)21-9-16-26(31-19-21)37-25-14-12-24(13-15-25)36-23-5-2-1-3-6-23/h1-3,5-16,19H,4,17-18H2,(H,30,35).
What are the key properties of 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one?
1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one has a molecular weight of 505.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[6-(4-phenoxyphenoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 166378743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).