[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

C23H20N2O6 — CID 30688281

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H20N2O6/c1-13-15-5-3-4-6-16(15)24-18(10-29-2)22(13)23(28)31-11-19(26)14-7-8-20-17(9-14)25-21(27)12-30-20/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyNKOSCPVOCRFWJL-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.06
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (PubChem CID 30688281) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
PubChem CID30688281
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
SMILESCOCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H20N2O6/c1-13-15-5-3-4-6-16(15)24-18(10-29-2)22(13)23(28)31-11-19(26)14-7-8-20-17(9-14)25-21(27)12-30-20/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyNKOSCPVOCRFWJL-UHFFFAOYSA-N
XLogP3.06
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate (CID 30688281) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
The InChIKey is NKOSCPVOCRFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-13-15-5-3-4-6-16(15)24-18(10-29-2)22(13)23(28)31-11-19(26)14-7-8-20-17(9-14)25-21(27)12-30-20/h3-9H,10-12H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate has a molecular weight of 420.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 30688281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).