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

C21H20N2O7 — CID 59761138

IUPAC3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid
SMILESCN1COc2cc(Oc3cc(O[C@H]4CCN(C)C4=O)cc(C(=O)O)c3)ccc2C1=O
InChIInChI=1S/C21H20N2O7/c1-22-6-5-17(20(22)25)30-15-8-12(21(26)27)7-14(9-15)29-13-3-4-16-18(10-13)28-11-23(2)19(16)24/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyFQISCPCTONXQJP-KRWDZBQOSA-N
MW412.40 g/mol
LogP2.21
Rot. Bonds5

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

3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid (PubChem CID 59761138) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid
PubChem CID59761138
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid
SMILESCN1COc2cc(Oc3cc(O[C@H]4CCN(C)C4=O)cc(C(=O)O)c3)ccc2C1=O
InChIInChI=1S/C21H20N2O7/c1-22-6-5-17(20(22)25)30-15-8-12(21(26)27)7-14(9-15)29-13-3-4-16-18(10-13)28-11-23(2)19(16)24/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyFQISCPCTONXQJP-KRWDZBQOSA-N
XLogP2.21
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid (CID 59761138) is 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid is CN1COc2cc(Oc3cc(O[C@H]4CCN(C)C4=O)cc(C(=O)O)c3)ccc2C1=O.
What is the InChIKey of 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid?
The InChIKey is FQISCPCTONXQJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-22-6-5-17(20(22)25)30-15-8-12(21(26)27)7-14(9-15)29-13-3-4-16-18(10-13)28-11-23(2)19(16)24/h3-4,7-10,17H,5-6,11H2,1-2H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid?
3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid has a molecular weight of 412.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 59761138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).