dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate

C27H19NO6 — CID 138977660

IUPACdimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C27H19NO6/c1-32-25(30)22-23(26(31)33-2)28-19-12-4-3-7-15(19)13-14-20(28)34-27(22)18-11-6-9-16-8-5-10-17(21(16)18)24(27)29/h3-14,20H,1-2H3
InChIKeyZXUUXZTWWJJWSB-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.72
Rot. Bonds2

About dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate

dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate (PubChem CID 138977660) has the molecular formula C27H19NO6 and a molecular weight of 453.45 g/mol. Its IUPAC name is dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate
PubChem CID138977660
Molecular FormulaC27H19NO6
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Namedimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)c1cccc3cccc2c13
InChIInChI=1S/C27H19NO6/c1-32-25(30)22-23(26(31)33-2)28-19-12-4-3-7-15(19)13-14-20(28)34-27(22)18-11-6-9-16-8-5-10-17(21(16)18)24(27)29/h3-14,20H,1-2H3
InChIKeyZXUUXZTWWJJWSB-UHFFFAOYSA-N
XLogP3.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate?
The IUPAC name of dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate (CID 138977660) is dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate?
The canonical SMILES for dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC3C=Cc4ccccc4N13)C(=O)c1cccc3cccc2c13.
What is the InChIKey of dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate?
The InChIKey is ZXUUXZTWWJJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO6/c1-32-25(30)22-23(26(31)33-2)28-19-12-4-3-7-15(19)13-14-20(28)34-27(22)18-11-6-9-16-8-5-10-17(21(16)18)24(27)29/h3-14,20H,1-2H3.
What are the key properties of dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate?
dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate has a molecular weight of 453.45 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2'-oxospiro[4aH-[1,3]oxazino[3,2-a]quinoline-3,1'-acenaphthylene]-1,2-dicarboxylate is sourced from PubChem (CID 138977660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).