(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

C17H15N3O6 — CID 8892603

IUPAC(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1cccc([C@@H]2C3=C(COC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC
InChIInChI=1S/C17H15N3O6/c1-24-9-5-3-4-7(13(9)25-2)10-11-8(6-26-16(11)22)18-14-12(10)15(21)20-17(23)19-14/h3-5,10H,6H2,1-2H3,(H3,18,19,20,21,23)/t10-/m1/s1
InChIKeyDHCWXPCEOVNNGA-SNVBAGLBSA-N
MW357.32 g/mol
LogP0.45
Rot. Bonds3

About (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione

(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (PubChem CID 8892603) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.

Molecular Properties

Compound Name(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
PubChem CID8892603
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
SMILESCOc1cccc([C@@H]2C3=C(COC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC
InChIInChI=1S/C17H15N3O6/c1-24-9-5-3-4-7(13(9)25-2)10-11-8(6-26-16(11)22)18-14-12(10)15(21)20-17(23)19-14/h3-5,10H,6H2,1-2H3,(H3,18,19,20,21,23)/t10-/m1/s1
InChIKeyDHCWXPCEOVNNGA-SNVBAGLBSA-N
XLogP0.45
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione with MolForge

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Related Compounds

8-(3-methoxyphenyl)-11-methyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 4794455
(9R)-6,7-dimethoxy-9-phenyl-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 102133784
(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410
5-(2,3-dimethoxyphenyl)-2-propan-2-ylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534940
16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 18549655
(5S)-5-(2,5-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7446539
8-(6,7-dimethoxy-1,3-benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 51138441
(9S)-9-(2,3-dimethoxyphenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879316
(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
CID 95166973
(10R)-10-(2,3-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879553
(5R)-5-(2,3-dichlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881055
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The IUPAC name of (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione (CID 8892603) is (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione.
What is the SMILES notation for (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The canonical SMILES for (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is COc1cccc([C@@H]2C3=C(COC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)c1OC.
What is the InChIKey of (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
The InChIKey is DHCWXPCEOVNNGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-24-9-5-3-4-7(13(9)25-2)10-11-8(6-26-16(11)22)18-14-12(10)15(21)20-17(23)19-14/h3-5,10H,6H2,1-2H3,(H3,18,19,20,21,23)/t10-/m1/s1.
What are the key properties of (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione?
(8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione has a molecular weight of 357.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2,3-dimethoxyphenyl)-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione is sourced from PubChem (CID 8892603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).