12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone

C13H19N7O5 — CID 137084516

IUPAC12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)CNC(=O)N1CC
InChIInChI=1S/C13H19N7O5/c1-3-7-10-18-19-12(25-10)17-11(23)16-9(22)6-14-8(21)5-15-13(24)20(7)4-2/h7H,3-6H2,1-2H3,(H,14,21)(H,15,24)(H2,16,17,19,22,23)
InChIKeyWMUBQLAILHTWPR-UHFFFAOYSA-N
MW353.34 g/mol
LogP-0.67
Rot. Bonds2

About 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone

12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone (PubChem CID 137084516) has the molecular formula C13H19N7O5 and a molecular weight of 353.34 g/mol. Its IUPAC name is 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone.

Molecular Properties

Compound Name12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone
PubChem CID137084516
Molecular FormulaC13H19N7O5
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone
SMILESCCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)CNC(=O)N1CC
InChIInChI=1S/C13H19N7O5/c1-3-7-10-18-19-12(25-10)17-11(23)16-9(22)6-14-8(21)5-15-13(24)20(7)4-2/h7H,3-6H2,1-2H3,(H,14,21)(H,15,24)(H2,16,17,19,22,23)
InChIKeyWMUBQLAILHTWPR-UHFFFAOYSA-N
XLogP-0.67
TPSA158.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone?
The IUPAC name of 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone (CID 137084516) is 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone.
What is the SMILES notation for 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone?
The canonical SMILES for 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone is CCC1c2nnc(o2)NC(=O)NC(=O)CNC(=O)CNC(=O)N1CC.
What is the InChIKey of 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone?
The InChIKey is WMUBQLAILHTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O5/c1-3-7-10-18-19-12(25-10)17-11(23)16-9(22)6-14-8(21)5-15-13(24)20(7)4-2/h7H,3-6H2,1-2H3,(H,14,21)(H,15,24)(H2,16,17,19,22,23).
What are the key properties of 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone?
12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone has a molecular weight of 353.34 g/mol, XLogP of -0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-diethyl-17-oxa-2,4,7,10,12,15,16-heptazabicyclo[12.2.1]heptadeca-1(16),14-diene-3,5,8,11-tetrone is sourced from PubChem (CID 137084516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).