dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C31H27NO6 — CID 102074626

IUPACdimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(C)cc2)(c2ccc(C)cc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C31H27NO6/c1-19-9-13-22(14-10-19)28(33)31(23-16-11-20(2)12-17-23)26(29(34)36-3)27(30(35)37-4)32-24-8-6-5-7-21(24)15-18-25(32)38-31/h5-18,25H,1-4H3
InChIKeyFILXLPRTHPWBJB-UHFFFAOYSA-N
MW509.56 g/mol
LogP4.87
Rot. Bonds5

About dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 102074626) has the molecular formula C31H27NO6 and a molecular weight of 509.56 g/mol. Its IUPAC name is dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID102074626
Molecular FormulaC31H27NO6
Molecular Weight509.56 g/mol
Exact Mass509.18
IUPAC Namedimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(C)cc2)(c2ccc(C)cc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C31H27NO6/c1-19-9-13-22(14-10-19)28(33)31(23-16-11-20(2)12-17-23)26(29(34)36-3)27(30(35)37-4)32-24-8-6-5-7-21(24)15-18-25(32)38-31/h5-18,25H,1-4H3
InChIKeyFILXLPRTHPWBJB-UHFFFAOYSA-N
XLogP4.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate 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 dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 102074626) is dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(C)cc2)(c2ccc(C)cc2)OC2C=Cc3ccccc3N12.
What is the InChIKey of dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is FILXLPRTHPWBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO6/c1-19-9-13-22(14-10-19)28(33)31(23-16-11-20(2)12-17-23)26(29(34)36-3)27(30(35)37-4)32-24-8-6-5-7-21(24)15-18-25(32)38-31/h5-18,25H,1-4H3.
What are the key properties of dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methylbenzoyl)-3-(4-methylphenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 102074626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).