(1R,2R,6S,9S,10R,11S)-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 98533739

IUPAC(1R,2R,6S,9S,10R,11S)-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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@@H]2[C@H]43
InChIInChI=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-
InChIKeyFWUYOYYYNCHIIG-JXVBCUAGSA-N
MW259.26 g/mol
LogP-1.03
Rot. Bonds

About (1R,2R,6S,9S,10R,11S)-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,10R,11S)-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 98533739) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (1R,2R,6S,9S,10R,11S)-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,10R,11S)-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 CID98533739
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(1R,2R,6S,9S,10R,11S)-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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C4C5[C@@]6(COC[C@@]516)[C@@H]2[C@H]43
InChIInChI=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-
InChIKeyFWUYOYYYNCHIIG-JXVBCUAGSA-N
XLogP-1.03
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R,6S,9S,10R,11S)-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 with MolForge

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Related Compounds

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 429418
(14-Methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl) acetate
CID 90482352
(1R,2R,6S,9S,10R,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 98533737
(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
(1S,2S,6R,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 98533743
[(1S,2S,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079392
[(1S,2S,3R,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079393
[(1S,2R,3S,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079394
[(1S,2R,3R,6S,7S,8R,9S,10R,11S)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 119079395
[(1S,2S,3R,6R,7S,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810762
[(1S,2S,3R,6R,7R,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810764
[(1S,2R,3R,6R,7S,8R,9S,10S,11R)-14-methyl-13,15-dioxo-4-thia-12,14,16-triazaheptacyclo[7.7.0.02,6.02,7.06,11.08,10.012,16]hexadecan-3-yl] acetate
CID 124810766

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10R,11S)-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,10R,11S)-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 98533739) is (1R,2R,6S,9S,10R,11S)-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,10R,11S)-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,10R,11S)-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,10R,11S)-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-JXVBCUAGSA-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-.
What are the key properties of (1R,2R,6S,9S,10R,11S)-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,10R,11S)-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,10R,11S)-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 98533739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).