3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide

C20H18BrN3O4 — CID 24622274

IUPAC3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H18BrN3O4/c21-13-5-6-16-15(9-13)20(26)24(12-23-16)8-7-19(25)22-10-14-11-27-17-3-1-2-4-18(17)28-14/h1-6,9,12,14H,7-8,10-11H2,(H,22,25)
InChIKeyLMIYREZMAPLHJE-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.51
Rot. Bonds5

About 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide

3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide (PubChem CID 24622274) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
PubChem CID24622274
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H18BrN3O4/c21-13-5-6-16-15(9-13)20(26)24(12-23-16)8-7-19(25)22-10-14-11-27-17-3-1-2-4-18(17)28-14/h1-6,9,12,14H,7-8,10-11H2,(H,22,25)
InChIKeyLMIYREZMAPLHJE-UHFFFAOYSA-N
XLogP2.51
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 39724116
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 2603996
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17434330
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 51330900
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 41200792
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-phenylphenyl)propanamide
CID 46580979
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 51393482
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-indol-1-ylpropanamide
CID 51219431
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7545128
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 60551759
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The IUPAC name of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide (CID 24622274) is 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide is O=C(CCn1cnc2ccc(Br)cc2c1=O)NCC1COc2ccccc2O1.
What is the InChIKey of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
The InChIKey is LMIYREZMAPLHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-13-5-6-16-15(9-13)20(26)24(12-23-16)8-7-19(25)22-10-14-11-27-17-3-1-2-4-18(17)28-14/h1-6,9,12,14H,7-8,10-11H2,(H,22,25).
What are the key properties of 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide?
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide has a molecular weight of 444.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide is sourced from PubChem (CID 24622274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).