methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate

C22H22N2O7 — CID 67486317

IUPACmethyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(O[C@@]2(C)CCNC2=O)c1
InChIInChI=1S/C22H22N2O7/c1-22(6-7-23-21(22)27)31-16-9-13(20(26)28-3)8-15(10-16)30-14-4-5-17-18(11-14)29-12-24(2)19(17)25/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,27)/t22-/m0/s1
InChIKeyBJXZVKJWCQOUED-QFIPXVFZSA-N
MW426.43 g/mol
LogP2.34
Rot. Bonds5

About methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate

methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate (PubChem CID 67486317) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
PubChem CID67486317
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Namemethyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(O[C@@]2(C)CCNC2=O)c1
InChIInChI=1S/C22H22N2O7/c1-22(6-7-23-21(22)27)31-16-9-13(20(26)28-3)8-15(10-16)30-14-4-5-17-18(11-14)29-12-24(2)19(17)25/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,27)/t22-/m0/s1
InChIKeyBJXZVKJWCQOUED-QFIPXVFZSA-N
XLogP2.34
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The IUPAC name of methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate (CID 67486317) is methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate is COC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(O[C@@]2(C)CCNC2=O)c1.
What is the InChIKey of methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
The InChIKey is BJXZVKJWCQOUED-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-22(6-7-23-21(22)27)31-16-9-13(20(26)28-3)8-15(10-16)30-14-4-5-17-18(11-14)29-12-24(2)19(17)25/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,27)/t22-/m0/s1.
What are the key properties of methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate?
methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate has a molecular weight of 426.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-3-methyl-2-oxopyrrolidin-3-yl]oxybenzoate is sourced from PubChem (CID 67486317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).