3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one

C18H17N3O4 — CID 21004606

IUPAC3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CNc3ccc4c(c3)OCCO4)cnc2c1
InChIInChI=1S/C18H17N3O4/c1-23-13-3-4-14-15(9-13)20-11-21(18(14)22)10-19-12-2-5-16-17(8-12)25-7-6-24-16/h2-5,8-9,11,19H,6-7,10H2,1H3
InChIKeyASHLURJYBBOOBP-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.25
Rot. Bonds4

About 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one

3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one (PubChem CID 21004606) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one
PubChem CID21004606
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CNc3ccc4c(c3)OCCO4)cnc2c1
InChIInChI=1S/C18H17N3O4/c1-23-13-3-4-14-15(9-13)20-11-21(18(14)22)10-19-12-2-5-16-17(8-12)25-7-6-24-16/h2-5,8-9,11,19H,6-7,10H2,1H3
InChIKeyASHLURJYBBOOBP-UHFFFAOYSA-N
XLogP2.25
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one
CID 21004605
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
3-(azetidin-3-ylmethyl)-7-methoxyquinazolin-4-one
CID 117264303
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
3-(2,3-dihydro-1H-inden-5-ylmethyl)-7-methoxyquinazolin-4-one
CID 167915221
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4112311
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 856569
7-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 75470429
7-methoxy-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]quinazolin-4-one
CID 154581150
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one (CID 21004606) is 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one is COc1ccc2c(=O)n(CNc3ccc4c(c3)OCCO4)cnc2c1.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one?
The InChIKey is ASHLURJYBBOOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-13-3-4-14-15(9-13)20-11-21(18(14)22)10-19-12-2-5-16-17(8-12)25-7-6-24-16/h2-5,8-9,11,19H,6-7,10H2,1H3.
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one?
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one has a molecular weight of 339.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one is sourced from PubChem (CID 21004606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).