3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one

C25H28N2O5 — CID 58001821

IUPAC3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one
SMILESO=c1c2cc(OC3CCCOC3)c(OC3CCCOC3)cc2ncn1Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c28-25-21-12-23(31-19-8-4-10-29-15-19)24(32-20-9-5-11-30-16-20)13-22(21)26-17-27(25)14-18-6-2-1-3-7-18/h1-3,6-7,12-13,17,19-20H,4-5,8-11,14-16H2
InChIKeyQUSLRTQRAPHUNO-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.56
Rot. Bonds6

About 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one

3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one (PubChem CID 58001821) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one
PubChem CID58001821
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one
SMILESO=c1c2cc(OC3CCCOC3)c(OC3CCCOC3)cc2ncn1Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c28-25-21-12-23(31-19-8-4-10-29-15-19)24(32-20-9-5-11-30-16-20)13-22(21)26-17-27(25)14-18-6-2-1-3-7-18/h1-3,6-7,12-13,17,19-20H,4-5,8-11,14-16H2
InChIKeyQUSLRTQRAPHUNO-UHFFFAOYSA-N
XLogP3.56
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one?
The IUPAC name of 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one (CID 58001821) is 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one.
What is the SMILES notation for 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one?
The canonical SMILES for 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one is O=c1c2cc(OC3CCCOC3)c(OC3CCCOC3)cc2ncn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one?
The InChIKey is QUSLRTQRAPHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c28-25-21-12-23(31-19-8-4-10-29-15-19)24(32-20-9-5-11-30-16-20)13-22(21)26-17-27(25)14-18-6-2-1-3-7-18/h1-3,6-7,12-13,17,19-20H,4-5,8-11,14-16H2.
What are the key properties of 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one?
3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one has a molecular weight of 436.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,7-bis(oxan-3-yloxy)quinazolin-4-one is sourced from PubChem (CID 58001821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).