(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione

C17H20N2O6 — CID 71762985

IUPAC(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione
SMILESCOC1=C(C)C(=O)C2=C3[C@@H](CO[C@@]13OC)N1C(=O)CN(C)C(=O)[C@H]1C2
InChIInChI=1S/C17H20N2O6/c1-8-14(21)9-5-10-16(22)18(2)6-12(20)19(10)11-7-25-17(24-4,13(9)11)15(8)23-3/h10-11H,5-7H2,1-4H3/t10-,11-,17-/m1/s1
InChIKeyWBLQEHHVDXXALN-CZIZLABSSA-N
MW348.36 g/mol
LogP-0.40
Rot. Bonds2

About (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione

(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione (PubChem CID 71762985) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione.

Molecular Properties

Compound Name(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione
PubChem CID71762985
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione
SMILESCOC1=C(C)C(=O)C2=C3[C@@H](CO[C@@]13OC)N1C(=O)CN(C)C(=O)[C@H]1C2
InChIInChI=1S/C17H20N2O6/c1-8-14(21)9-5-10-16(22)18(2)6-12(20)19(10)11-7-25-17(24-4,13(9)11)15(8)23-3/h10-11H,5-7H2,1-4H3/t10-,11-,17-/m1/s1
InChIKeyWBLQEHHVDXXALN-CZIZLABSSA-N
XLogP-0.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione with MolForge

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Related Compounds

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CID 102577795
(6R,11aS)-6-(aminomethyl)-7,8,10-trimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 71763203
(1S,7S,14S)-14-hydroxy-5-methyl-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-9,12-diene-3,6-dione
CID 134954294
(6S,11aS)-6-[(1,3-dioxoisoindol-2-yl)methyl]-10-hydroxy-7,8-dimethoxy-2,9-dimethyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 71763443
[(6S,11aS)-7,10-diacetyloxy-8-methoxy-2,9-dimethyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 122377510
(2R,8R)-2-[(E)-3-methoxyprop-1-enyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59125431
(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70165383
1,4,7-trimethyl-1,4,7-triazonane-2,5,8-trione
CID 71358039
(2R,8R)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)-6,17-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 70315813
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(2R,8R)-17-acetyl-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 21043643
(2S,8R)-2-(1,3-benzodioxol-4-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 172991736

Frequently Asked Questions

What is the IUPAC name of (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione?
The IUPAC name of (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione (CID 71762985) is (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione.
What is the SMILES notation for (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione?
The canonical SMILES for (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione is COC1=C(C)C(=O)C2=C3[C@@H](CO[C@@]13OC)N1C(=O)CN(C)C(=O)[C@H]1C2.
What is the InChIKey of (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione?
The InChIKey is WBLQEHHVDXXALN-CZIZLABSSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-8-14(21)9-5-10-16(22)18(2)6-12(20)19(10)11-7-25-17(24-4,13(9)11)15(8)23-3/h10-11H,5-7H2,1-4H3/t10-,11-,17-/m1/s1.
What are the key properties of (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione?
(1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione has a molecular weight of 348.36 g/mol, XLogP of -0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,13R)-12,13-dimethoxy-5,11-dimethyl-14-oxa-2,5-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9(16),11-diene-3,6,10-trione is sourced from PubChem (CID 71762985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).