3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one

C17H15N3O4 — CID 21004605

IUPAC3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CNc3ccc4c(c3)OCO4)cnc2c1
InChIInChI=1S/C17H15N3O4/c1-22-12-3-4-13-14(7-12)19-9-20(17(13)21)8-18-11-2-5-15-16(6-11)24-10-23-15/h2-7,9,18H,8,10H2,1H3
InChIKeyDDUICISOOPPVLQ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.20
Rot. Bonds4

About 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one

3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one (PubChem CID 21004605) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one
PubChem CID21004605
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one
SMILESCOc1ccc2c(=O)n(CNc3ccc4c(c3)OCO4)cnc2c1
InChIInChI=1S/C17H15N3O4/c1-22-12-3-4-13-14(7-12)19-9-20(17(13)21)8-18-11-2-5-15-16(6-11)24-10-23-15/h2-7,9,18H,8,10H2,1H3
InChIKeyDDUICISOOPPVLQ-UHFFFAOYSA-N
XLogP2.20
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.20
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-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-7-methoxyquinazolin-4-one
CID 21004606
3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
CID 60593195
3-(2,3-dihydro-1H-inden-5-ylmethyl)-7-methoxyquinazolin-4-one
CID 167915221
N-(1,3-benzodioxol-5-yl)-2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 3237029
7-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 75470429
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227348
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 52502459
7-methoxy-3-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]quinazolin-4-one
CID 154581150
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-one
CID 7749326

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one?
The IUPAC name of 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one (CID 21004605) is 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one.
What is the SMILES notation for 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one?
The canonical SMILES for 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one is COc1ccc2c(=O)n(CNc3ccc4c(c3)OCO4)cnc2c1.
What is the InChIKey of 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one?
The InChIKey is DDUICISOOPPVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-22-12-3-4-13-14(7-12)19-9-20(17(13)21)8-18-11-2-5-15-16(6-11)24-10-23-15/h2-7,9,18H,8,10H2,1H3.
What are the key properties of 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one?
3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one has a molecular weight of 325.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzodioxol-5-ylamino)methyl]-7-methoxyquinazolin-4-one is sourced from PubChem (CID 21004605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).