(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione

C15H15N3O3 — CID 124923582

IUPAC(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]13C[C@@H]1O[C@H]1C[C@]53[C@H]42
InChIInChI=1S/C15H15N3O3/c1-16-12(19)17-10-6-7-9-8(6)14(10)2-4-5(21-4)3-15(9,14)11(7)18(17)13(16)20/h4-11H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11-,14+,15+/m0/s1
InChIKeyRKBOUMTZDCRIEY-SRYFMGSJSA-N
MW285.30 g/mol
LogP-0.50
Rot. Bonds

About (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione

(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione (PubChem CID 124923582) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione.

Molecular Properties

Compound Name(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
PubChem CID124923582
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]13C[C@@H]1O[C@H]1C[C@]53[C@H]42
InChIInChI=1S/C15H15N3O3/c1-16-12(19)17-10-6-7-9-8(6)14(10)2-4-5(21-4)3-15(9,14)11(7)18(17)13(16)20/h4-11H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11-,14+,15+/m0/s1
InChIKeyRKBOUMTZDCRIEY-SRYFMGSJSA-N
XLogP-0.50
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione with MolForge

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Related Compounds

5-Methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 90482492
(1R,2R,8R,9R,10S,11S,12R,13S,15R,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 119079427
(1R,2S,8R,9R,10S,11S,12R,13S,15R,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 119079428
(1R,2R,8R,9R,10R,11S,12R,13S,15R,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 119079429
(1S,2R,8S,9R,10R,11R,12S,13R,15R,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 119079430
(1R,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 124923581
(1S,2S,8S,9S,10S,11S,12S,13S,15S,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 124923583
(1R,2S,8S,9S,10S,11S,12S,13S,15S,17R)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione
CID 124923584

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione?
The IUPAC name of (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione (CID 124923582) is (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione.
What is the SMILES notation for (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione?
The canonical SMILES for (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione is Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@]13C[C@@H]1O[C@H]1C[C@]53[C@H]42.
What is the InChIKey of (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione?
The InChIKey is RKBOUMTZDCRIEY-SRYFMGSJSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-16-12(19)17-10-6-7-9-8(6)14(10)2-4-5(21-4)3-15(9,14)11(7)18(17)13(16)20/h4-11H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11-,14+,15+/m0/s1.
What are the key properties of (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione?
(1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione has a molecular weight of 285.30 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,9S,10S,11S,12S,13S,15S,17S)-5-methyl-16-oxa-3,5,7-triazaoctacyclo[9.7.0.01,13.02,10.03,7.08,13.09,12.015,17]octadecane-4,6-dione is sourced from PubChem (CID 124923582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).