3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

C22H18N2O5 — CID 17421173

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O5/c25-17-7-5-13(11-18(17)26)21-23-16-4-2-1-3-15(16)22(27)24(21)14-6-8-19-20(12-14)29-10-9-28-19/h1-8,11-12,21,23,25-26H,9-10H2
InChIKeyVIBWJIAJJNPCLT-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.64
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 17421173) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID17421173
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H18N2O5/c25-17-7-5-13(11-18(17)26)21-23-16-4-2-1-3-15(16)22(27)24(21)14-6-8-19-20(12-14)29-10-9-28-19/h1-8,11-12,21,23,25-26H,9-10H2
InChIKeyVIBWJIAJJNPCLT-UHFFFAOYSA-N
XLogP3.64
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one (CID 17421173) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccc(O)c(O)c2)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is VIBWJIAJJNPCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-17-7-5-13(11-18(17)26)21-23-16-4-2-1-3-15(16)22(27)24(21)14-6-8-19-20(12-14)29-10-9-28-19/h1-8,11-12,21,23,25-26H,9-10H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 390.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 17421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).