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

C29H19F4NO6 — CID 102074633

IUPACdimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)c(F)c2)(c2ccc(F)c(F)c2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H19F4NO6/c1-38-27(36)24-25(28(37)39-2)34-22-6-4-3-5-15(22)8-12-23(34)40-29(24,17-9-11-19(31)21(33)14-17)26(35)16-7-10-18(30)20(32)13-16/h3-14,23H,1-2H3
InChIKeyFLMIVXLESDJYIM-UHFFFAOYSA-N
MW553.46 g/mol
LogP4.81
Rot. Bonds5

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

dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 102074633) has the molecular formula C29H19F4NO6 and a molecular weight of 553.46 g/mol. Its IUPAC name is dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID102074633
Molecular FormulaC29H19F4NO6
Molecular Weight553.46 g/mol
Exact Mass553.11
IUPAC Namedimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)c(F)c2)(c2ccc(F)c(F)c2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C29H19F4NO6/c1-38-27(36)24-25(28(37)39-2)34-22-6-4-3-5-15(22)8-12-23(34)40-29(24,17-9-11-19(31)21(33)14-17)26(35)16-7-10-18(30)20(32)13-16/h3-14,23H,1-2H3
InChIKeyFLMIVXLESDJYIM-UHFFFAOYSA-N
XLogP4.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 102074633) is dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)c2ccc(F)c(F)c2)(c2ccc(F)c(F)c2)OC2C=Cc3ccccc3N12.
What is the InChIKey of dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is FLMIVXLESDJYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4NO6/c1-38-27(36)24-25(28(37)39-2)34-22-6-4-3-5-15(22)8-12-23(34)40-29(24,17-9-11-19(31)21(33)14-17)26(35)16-7-10-18(30)20(32)13-16/h3-14,23H,1-2H3.
What are the key properties of dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 553.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,4-difluorobenzoyl)-3-(3,4-difluorophenyl)-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 102074633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).