(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione

C15H13N3O3 — CID 119079435

IUPAC(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@H]4[C@H]3[C@H]3[C@@]5(C=CC(=O)C[C@]135)[C@@H]42
InChIInChI=1S/C15H13N3O3/c1-16-12(20)17-10-7-6-8(7)11(18(17)13(16)21)15-4-5(19)2-3-14(10,15)9(6)15/h2-3,6-11H,4H2,1H3/t6-,7-,8+,9+,10-,11-,14+,15-/m1/s1
InChIKeyUTGLHPRRFPDHHW-ABNRKHHGSA-N
MW283.29 g/mol
LogP-0.53
Rot. Bonds

About (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione

(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione (PubChem CID 119079435) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione.

Molecular Properties

Compound Name(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
PubChem CID119079435
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@H]4[C@H]3[C@H]3[C@@]5(C=CC(=O)C[C@]135)[C@@H]42
InChIInChI=1S/C15H13N3O3/c1-16-12(20)17-10-7-6-8(7)11(18(17)13(16)21)15-4-5(19)2-3-14(10,15)9(6)15/h2-3,6-11H,4H2,1H3/t6-,7-,8+,9+,10-,11-,14+,15-/m1/s1
InChIKeyUTGLHPRRFPDHHW-ABNRKHHGSA-N
XLogP-0.53
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The IUPAC name of (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione (CID 119079435) is (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione.
What is the SMILES notation for (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The canonical SMILES for (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione is Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3[C@H]4[C@H]3[C@H]3[C@@]5(C=CC(=O)C[C@]135)[C@@H]42.
What is the InChIKey of (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The InChIKey is UTGLHPRRFPDHHW-ABNRKHHGSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-16-12(20)17-10-7-6-8(7)11(18(17)13(16)21)15-4-5(19)2-3-14(10,15)9(6)15/h2-3,6-11H,4H2,1H3/t6-,7-,8+,9+,10-,11-,14+,15-/m1/s1.
What are the key properties of (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
(1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione has a molecular weight of 283.29 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R,9S,10S,11R,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione is sourced from PubChem (CID 119079435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).