14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione

C13H13N3O3 — CID 5464813

IUPAC14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione
SMILESCn1c(=O)n2n(c1=O)C1C3C4C5C3C13COCC53C42
InChIInChI=1S/C13H13N3O3/c1-14-10(17)15-8-4-5-7-6(4)12(8)2-19-3-13(7,12)9(5)16(15)11(14)18/h4-9H,2-3H2,1H3
InChIKeyADCNXQWYHVWORN-UHFFFAOYSA-N
MW259.26 g/mol
LogP-1.03
Rot. Bonds

About 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione

14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione (PubChem CID 5464813) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione.

Molecular Properties

Compound Name14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione
PubChem CID5464813
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione
SMILESCn1c(=O)n2n(c1=O)C1C3C4C5C3C13COCC53C42
InChIInChI=1S/C13H13N3O3/c1-14-10(17)15-8-4-5-7-6(4)12(8)2-19-3-13(7,12)9(5)16(15)11(14)18/h4-9H,2-3H2,1H3
InChIKeyADCNXQWYHVWORN-UHFFFAOYSA-N
XLogP-1.03
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione?
The IUPAC name of 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione (CID 5464813) is 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione.
What is the SMILES notation for 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione?
The canonical SMILES for 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione is Cn1c(=O)n2n(c1=O)C1C3C4C5C3C13COCC53C42.
What is the InChIKey of 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione?
The InChIKey is ADCNXQWYHVWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-14-10(17)15-8-4-5-7-6(4)12(8)2-19-3-13(7,12)9(5)16(15)11(14)18/h4-9H,2-3H2,1H3.
What are the key properties of 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione?
14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione has a molecular weight of 259.26 g/mol, XLogP of -1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione is sourced from PubChem (CID 5464813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).