(1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione

C13H13N3O3 — CID 98533741

About (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione

(1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione (PubChem CID 98533741) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
• PubChem CID: 98533741
• Molecular Formula: C13H13N3O3
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.10
• IUPAC Name: (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione
• SMILES: Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@H]2[C@@H]43
• InChI: InChI=1S/C13H13N3O3/c1-14-10(17)15-8-5-4-6(5)9(16(15)11(14)18)13-3-19-2-12(8,13)7(4)13/h4-9H,2-3H2,1H3/t4?,5-,6-,7?,8+,9+,12-,13+/m0/s1
• InChIKey: FWUYOYYYNCHIIG-RAEUIWAVSA-N
• XLogP: -1.03
• TPSA: 58.16 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.26
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione?

The IUPAC name of (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione (CID 98533741) is (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione.

What is the SMILES notation for (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione?

The canonical SMILES for (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione is Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@H]2[C@@H]43.

What is the InChIKey of (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione?

The InChIKey is FWUYOYYYNCHIIG-RAEUIWAVSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-14-10(17)15-8-5-4-6(5)9(16(15)11(14)18)13-3-19-2-12(8,13)7(4)13/h4-9H,2-3H2,1H3/t4?,5-,6-,7?,8+,9+,12-,13+/m0/s1.

What are the key properties of (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione?

(1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]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 (1R,2R,6S,9S,10S,11R)-14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecane-13,15-dione is sourced from PubChem (CID 98533741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).