diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

C25H22N2O5 — CID 139216635

IUPACdiethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C25H22N2O5/c1-3-30-23(28)21-22(24(29)31-4-2)27-19-13-9-8-10-17(19)14-15-20(27)32-25(21,16-26)18-11-6-5-7-12-18/h5-15,20H,3-4H2,1-2H3
InChIKeyPJVLEOPLQGZQPC-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.68
Rot. Bonds5

About diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate

diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 139216635) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID139216635
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namediethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C25H22N2O5/c1-3-30-23(28)21-22(24(29)31-4-2)27-19-13-9-8-10-17(19)14-15-20(27)32-25(21,16-26)18-11-6-5-7-12-18/h5-15,20H,3-4H2,1-2H3
InChIKeyPJVLEOPLQGZQPC-UHFFFAOYSA-N
XLogP3.68
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 139216635) is diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12.
What is the InChIKey of diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is PJVLEOPLQGZQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-3-30-23(28)21-22(24(29)31-4-2)27-19-13-9-8-10-17(19)14-15-20(27)32-25(21,16-26)18-11-6-5-7-12-18/h5-15,20H,3-4H2,1-2H3.
What are the key properties of diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 139216635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).