methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate

C17H14N2O4 — CID 57038214

IUPACmethyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate
SMILES[2H]c1cccc2nc(N(CC(=O)OC)c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H14N2O4/c1-22-15(20)11-19(12-7-3-2-4-8-12)17-18-14-10-6-5-9-13(14)16(21)23-17/h2-10H,11H2,1H3/i9D
InChIKeyUDOPOMIAJNXQQU-QOWOAITPSA-N
MW311.32 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate

methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate (PubChem CID 57038214) has the molecular formula C17H14N2O4 and a molecular weight of 311.32 g/mol. Its IUPAC name is methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate
PubChem CID57038214
Molecular FormulaC17H14N2O4
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Namemethyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate
SMILES[2H]c1cccc2nc(N(CC(=O)OC)c3ccccc3)oc(=O)c12
InChIInChI=1S/C17H14N2O4/c1-22-15(20)11-19(12-7-3-2-4-8-12)17-18-14-10-6-5-9-13(14)16(21)23-17/h2-10H,11H2,1H3/i9D
InChIKeyUDOPOMIAJNXQQU-QOWOAITPSA-N
XLogP2.50
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Anilino-4H-3,1-benzoxazin-4-one
CID 589883
3,1-Benzoxazin-4-one, 2-(1-piperidyl)-
CID 589620
Benzoic acid, o-(2-methyl-3-(4(3H)-quinazolinonyl)), methyl ester
CID 16175
Urb 754
CID 848487
6-(3,4-Difluoro-phenyl)-1-{5-[4-(2-methoxycarbonyl-phenyl)-piperazin-1-yl]-pentyl}-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626843
methyl 2-(2,6-dimethyl-4-oxo-5-phenylpyrimidin-1(4H)-yl)benzoate
CID 914529
3,1-Benzoxazin-4-one, 2-diethylamino-
CID 589629
2-(2-fluoroanilino)-4H-3,1-benzoxazin-4-one
CID 2767221
2-Morpholin-4-yl-3,1-benzoxazin-4-one
CID 10889772
2-(Benzylamino)-3,1-benzoxazin-4-one
CID 13853508
Methyl 4-methyl-2-[(4-oxo-3,1-benzoxazin-2-yl)amino]pentanoate
CID 13853552
methyl (2R)-4-methyl-2-[(4-oxo-3,1-benzoxazin-2-yl)amino]pentanoate
CID 13853553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate?
The IUPAC name of methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate (CID 57038214) is methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate.
What is the SMILES notation for methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate?
The canonical SMILES for methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate is [2H]c1cccc2nc(N(CC(=O)OC)c3ccccc3)oc(=O)c12.
What is the InChIKey of methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate?
The InChIKey is UDOPOMIAJNXQQU-QOWOAITPSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-15(20)11-19(12-7-3-2-4-8-12)17-18-14-10-6-5-9-13(14)16(21)23-17/h2-10H,11H2,1H3/i9D.
What are the key properties of methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate?
methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate has a molecular weight of 311.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(5-deuterio-4-oxo-3,1-benzoxazin-2-yl)anilino)acetate is sourced from PubChem (CID 57038214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).