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

C23H18N2O5 — CID 139216634

IUPACdimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C23H18N2O5/c1-28-21(26)19-20(22(27)29-2)25-17-11-7-6-8-15(17)12-13-18(25)30-23(19,14-24)16-9-4-3-5-10-16/h3-13,18H,1-2H3
InChIKeyMIGJXRZLBNNYMS-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.90
Rot. Bonds3

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

dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (PubChem CID 139216634) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
PubChem CID139216634
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Namedimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12
InChIInChI=1S/C23H18N2O5/c1-28-21(26)19-20(22(27)29-2)25-17-11-7-6-8-15(17)12-13-18(25)30-23(19,14-24)16-9-4-3-5-10-16/h3-13,18H,1-2H3
InChIKeyMIGJXRZLBNNYMS-UHFFFAOYSA-N
XLogP2.90
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate (CID 139216634) is dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C#N)(c2ccccc2)OC2C=Cc3ccccc3N12.
What is the InChIKey of dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
The InChIKey is MIGJXRZLBNNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-28-21(26)19-20(22(27)29-2)25-17-11-7-6-8-15(17)12-13-18(25)30-23(19,14-24)16-9-4-3-5-10-16/h3-13,18H,1-2H3.
What are the key properties of dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate?
dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-cyano-3-phenyl-4aH-[1,3]oxazino[3,2-a]quinoline-1,2-dicarboxylate is sourced from PubChem (CID 139216634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).