2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one

C18H17N3O3 — CID 136816752

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
SMILESCN(C[C@@H]1COc2ccccc2O1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O3/c1-21(10-12-11-23-15-8-4-5-9-16(15)24-12)18-19-14-7-3-2-6-13(14)17(22)20-18/h2-9,12H,10-11H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyKRGBLODWYARHLQ-GFCCVEGCSA-N
MW323.35 g/mol
LogP2.20
Rot. Bonds3

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one (PubChem CID 136816752) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
PubChem CID136816752
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
SMILESCN(C[C@@H]1COc2ccccc2O1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H17N3O3/c1-21(10-12-11-23-15-8-4-5-9-16(15)24-12)18-19-14-7-3-2-6-13(14)17(22)20-18/h2-9,12H,10-11H2,1H3,(H,19,20,22)/t12-/m1/s1
InChIKeyKRGBLODWYARHLQ-GFCCVEGCSA-N
XLogP2.20
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 27793935
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5,6-diethyl-N-methyl-1,2,4-triazin-3-amine
CID 126771566
2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one
CID 137268445
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
CID 137264861
4-chloro-5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-phenylpyridazin-3-one
CID 9195293
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 43032757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-methoxy-N-methylquinazolin-4-amine
CID 154851439
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrazol-1-ylpyrazin-2-amine
CID 94026753
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpiperidin-4-amine
CID 43607109
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]pyrazine-2-carbonitrile
CID 124872549

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one (CID 136816752) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one is CN(C[C@@H]1COc2ccccc2O1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one?
The InChIKey is KRGBLODWYARHLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21(10-12-11-23-15-8-4-5-9-16(15)24-12)18-19-14-7-3-2-6-13(14)17(22)20-18/h2-9,12H,10-11H2,1H3,(H,19,20,22)/t12-/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one has a molecular weight of 323.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136816752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).