(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione

C16H15N3O3 — CID 119079433

IUPAC(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
SMILESCOC1=C[C@]23[C@@H]4[C@@H]5[C@H]6[C@H]5[C@@H](n5c(=O)n(C)c(=O)n5[C@H]62)[C@@]43C=C1
InChIInChI=1S/C16H15N3O3/c1-17-13(20)18-11-8-7-9(8)12(19(18)14(17)21)16-5-6(22-2)3-4-15(11,16)10(7)16/h3-5,7-12H,1-2H3/t7-,8-,9-,10+,11+,12+,15+,16-/m0/s1
InChIKeyIDJQKWWEOAOOGI-AIHFQSETSA-N
MW297.31 g/mol
LogP0.04
Rot. Bonds1

About (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione

(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione (PubChem CID 119079433) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione.

Molecular Properties

Compound Name(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
PubChem CID119079433
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
SMILESCOC1=C[C@]23[C@@H]4[C@@H]5[C@H]6[C@H]5[C@@H](n5c(=O)n(C)c(=O)n5[C@H]62)[C@@]43C=C1
InChIInChI=1S/C16H15N3O3/c1-17-13(20)18-11-8-7-9(8)12(19(18)14(17)21)16-5-6(22-2)3-4-15(11,16)10(7)16/h3-5,7-12H,1-2H3/t7-,8-,9-,10+,11+,12+,15+,16-/m0/s1
InChIKeyIDJQKWWEOAOOGI-AIHFQSETSA-N
XLogP0.04
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The IUPAC name of (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione (CID 119079433) is (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione.
What is the SMILES notation for (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The canonical SMILES for (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione is COC1=C[C@]23[C@@H]4[C@@H]5[C@H]6[C@H]5[C@@H](n5c(=O)n(C)c(=O)n5[C@H]62)[C@@]43C=C1.
What is the InChIKey of (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
The InChIKey is IDJQKWWEOAOOGI-AIHFQSETSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-17-13(20)18-11-8-7-9(8)12(19(18)14(17)21)16-5-6(22-2)3-4-15(11,16)10(7)16/h3-5,7-12H,1-2H3/t7-,8-,9-,10+,11+,12+,15+,16-/m0/s1.
What are the key properties of (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione?
(1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione has a molecular weight of 297.31 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,8R,9S,10S,11S,12R)-4-methoxy-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione is sourced from PubChem (CID 119079433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).