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

C15H15N3O2 — CID 98556619

IUPAC(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CC=CC[C@@]516)[C@H]2[C@H]43
InChIInChI=1S/C15H15N3O2/c1-16-12(19)17-10-7-6-8(7)11(18(17)13(16)20)15-5-3-2-4-14(10,15)9(6)15/h2-3,6-11H,4-5H2,1H3/t6?,7-,8+,9?,10-,11-,14+,15-/m1/s1
InChIKeyWDYAGNOENDYYHH-CMBNYYEMSA-N
MW269.30 g/mol
LogP0.29
Rot. Bonds

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

(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione (PubChem CID 98556619) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione.

Molecular Properties

Compound Name(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
PubChem CID98556619
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CC=CC[C@@]516)[C@H]2[C@H]43
InChIInChI=1S/C15H15N3O2/c1-16-12(19)17-10-7-6-8(7)11(18(17)13(16)20)15-5-3-2-4-14(10,15)9(6)15/h2-3,6-11H,4-5H2,1H3/t6?,7-,8+,9?,10-,11-,14+,15-/m1/s1
InChIKeyWDYAGNOENDYYHH-CMBNYYEMSA-N
XLogP0.29
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione?
The IUPAC name of (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione (CID 98556619) is (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione.
What is the SMILES notation for (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione?
The canonical SMILES for (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione is Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(CC=CC[C@@]516)[C@H]2[C@H]43.
What is the InChIKey of (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione?
The InChIKey is WDYAGNOENDYYHH-CMBNYYEMSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-16-12(19)17-10-7-6-8(7)11(18(17)13(16)20)15-5-3-2-4-14(10,15)9(6)15/h2-3,6-11H,4-5H2,1H3/t6?,7-,8+,9?,10-,11-,14+,15-/m1/s1.
What are the key properties of (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione?
(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione has a molecular weight of 269.30 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione is sourced from PubChem (CID 98556619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).