spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione

C21H17NO4 — CID 139236501

IUPACspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
SMILESO=C1CCC2=C1C1(C(=O)N3CCCc4cccc1c43)C1=C(CCC1=O)O2
InChIInChI=1S/C21H17NO4/c23-13-6-8-15-17(13)21(18-14(24)7-9-16(18)26-15)12-5-1-3-11-4-2-10-22(19(11)12)20(21)25/h1,3,5H,2,4,6-10H2
InChIKeyJAPKQUJDRSOFIK-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.48
Rot. Bonds

About spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione

spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione (PubChem CID 139236501) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione.

Molecular Properties

Compound Namespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
PubChem CID139236501
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namespiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
SMILESO=C1CCC2=C1C1(C(=O)N3CCCc4cccc1c43)C1=C(CCC1=O)O2
InChIInChI=1S/C21H17NO4/c23-13-6-8-15-17(13)21(18-14(24)7-9-16(18)26-15)12-5-1-3-11-4-2-10-22(19(11)12)20(21)25/h1,3,5H,2,4,6-10H2
InChIKeyJAPKQUJDRSOFIK-UHFFFAOYSA-N
XLogP2.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione?
The IUPAC name of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione (CID 139236501) is spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione.
What is the SMILES notation for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione?
The canonical SMILES for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione is O=C1CCC2=C1C1(C(=O)N3CCCc4cccc1c43)C1=C(CCC1=O)O2.
What is the InChIKey of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione?
The InChIKey is JAPKQUJDRSOFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-13-6-8-15-17(13)21(18-14(24)7-9-16(18)26-15)12-5-1-3-11-4-2-10-22(19(11)12)20(21)25/h1,3,5H,2,4,6-10H2.
What are the key properties of spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione?
spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione has a molecular weight of 347.37 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione is sourced from PubChem (CID 139236501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).