dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate

C24H17NO7 — CID 16726128

IUPACdimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3c4ccccc4C=CN13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17NO7/c1-30-22(28)17-18(23(29)31-2)25-12-11-13-7-3-4-8-14(13)21(25)32-24(17)19(26)15-9-5-6-10-16(15)20(24)27/h3-12,21H,1-2H3
InChIKeyMVAWJOLTDSGIMR-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.42
Rot. Bonds2

About dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate

dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate (PubChem CID 16726128) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
PubChem CID16726128
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Namedimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3c4ccccc4C=CN13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H17NO7/c1-30-22(28)17-18(23(29)31-2)25-12-11-13-7-3-4-8-14(13)21(25)32-24(17)19(26)15-9-5-6-10-16(15)20(24)27/h3-12,21H,1-2H3
InChIKeyMVAWJOLTDSGIMR-UHFFFAOYSA-N
XLogP2.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate?
The IUPAC name of dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate (CID 16726128) is dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC3c4ccccc4C=CN13)C(=O)c1ccccc1C2=O.
What is the InChIKey of dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate?
The InChIKey is MVAWJOLTDSGIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO7/c1-30-22(28)17-18(23(29)31-2)25-12-11-13-7-3-4-8-14(13)21(25)32-24(17)19(26)15-9-5-6-10-16(15)20(24)27/h3-12,21H,1-2H3.
What are the key properties of dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate?
dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate has a molecular weight of 431.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1',3'-dioxospiro[11bH-[1,3]oxazino[2,3-a]isoquinoline-2,2'-indene]-3,4-dicarboxylate is sourced from PubChem (CID 16726128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).