(3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H21N3O5 — CID 135722298

About (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135722298) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 135722298
• Molecular Formula: C21H21N3O5
• Molecular Weight: 395.42 g/mol
• Exact Mass: 395.15
• IUPAC Name: (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H21N3O5/c1-27-11-10-24(12-19-22-15-7-3-2-6-14(15)20(25)23-19)21(26)18-13-28-16-8-4-5-9-17(16)29-18/h2-9,18H,10-13H2,1H3,(H,22,23,25)/t18-/m1/s1
• InChIKey: JUVFHSMDBSHJPE-GOSISDBHSA-N
• XLogP: 1.74
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.42
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135722298) is (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1COc2ccccc2O1.

What is the InChIKey of (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is JUVFHSMDBSHJPE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-27-11-10-24(12-19-22-15-7-3-2-6-14(15)20(25)23-19)21(26)18-13-28-16-8-4-5-9-17(16)29-18/h2-9,18H,10-13H2,1H3,(H,22,23,25)/t18-/m1/s1.

What are the key properties of (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135722298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).