3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one

C18H16N2O5 — CID 118722444

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C18H16N2O5/c1-22-15-6-12-13(7-16(15)23-2)19-9-20(18(12)21)8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3
InChIKeyPTLJRJFEEDPEJP-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.19
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one (PubChem CID 118722444) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one
PubChem CID118722444
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OC
InChIInChI=1S/C18H16N2O5/c1-22-15-6-12-13(7-16(15)23-2)19-9-20(18(12)21)8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3
InChIKeyPTLJRJFEEDPEJP-UHFFFAOYSA-N
XLogP2.19
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one (CID 118722444) is 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one?
The InChIKey is PTLJRJFEEDPEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-22-15-6-12-13(7-16(15)23-2)19-9-20(18(12)21)8-11-3-4-14-17(5-11)25-10-24-14/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one has a molecular weight of 340.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 118722444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).