[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H16N2O5 — CID 135720313

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H16N2O5/c1-11(17-20-14-5-3-2-4-13(14)18(22)21-17)26-19(23)12-6-7-15-16(10-12)25-9-8-24-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyZRFMAVNNGOLXRG-LLVKDONJSA-N
MW352.35 g/mol
LogP2.61
Rot. Bonds3

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 135720313) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID135720313
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H16N2O5/c1-11(17-20-14-5-3-2-4-13(14)18(22)21-17)26-19(23)12-6-7-15-16(10-12)25-9-8-24-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyZRFMAVNNGOLXRG-LLVKDONJSA-N
XLogP2.61
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
CID 135932382
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 135720313) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is ZRFMAVNNGOLXRG-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-11(17-20-14-5-3-2-4-13(14)18(22)21-17)26-19(23)12-6-7-15-16(10-12)25-9-8-24-15/h2-7,10-11H,8-9H2,1H3,(H,20,21,22)/t11-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 135720313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).