2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

C20H19ClN2O5 — CID 31985247

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClN2O5/c1-22(9-14-11-26-17-4-2-3-5-18(17)28-14)19(24)10-23-15-8-13(21)6-7-16(15)27-12-20(23)25/h2-8,14H,9-12H2,1H3/t14-/m0/s1
InChIKeyPWVNQPKYHVBBBJ-AWEZNQCLSA-N
MW402.83 g/mol
LogP2.36
Rot. Bonds4

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (PubChem CID 31985247) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
PubChem CID31985247
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C20H19ClN2O5/c1-22(9-14-11-26-17-4-2-3-5-18(17)28-14)19(24)10-23-15-8-13(21)6-7-16(15)27-12-20(23)25/h2-8,14H,9-12H2,1H3/t14-/m0/s1
InChIKeyPWVNQPKYHVBBBJ-AWEZNQCLSA-N
XLogP2.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 112792018
2-(2,4-dichlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9438928
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-methylacetamide
CID 51934843
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 30472651

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide (CID 31985247) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)CN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
The InChIKey is PWVNQPKYHVBBBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-22(9-14-11-26-17-4-2-3-5-18(17)28-14)19(24)10-23-15-8-13(21)6-7-16(15)27-12-20(23)25/h2-8,14H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide has a molecular weight of 402.83 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 31985247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).