6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H24N2O6 — CID 22430248

IUPAC6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2c(OC)cccc23)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-21-11-14(13-7-6-8-15(25-2)18(13)29-21)22-20(24)23(21)12-9-16(26-3)19(28-5)17(10-12)27-4/h6-10,14H,11H2,1-5H3,(H,22,24)
InChIKeyZTHBCCTVXNZYEQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.49
Rot. Bonds5

About 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 22430248) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID22430248
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2c(OC)cccc23)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-21-11-14(13-7-6-8-15(25-2)18(13)29-21)22-20(24)23(21)12-9-16(26-3)19(28-5)17(10-12)27-4/h6-10,14H,11H2,1-5H3,(H,22,24)
InChIKeyZTHBCCTVXNZYEQ-UHFFFAOYSA-N
XLogP3.49
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3236548
8-bromo-3-(3,4-dimethoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3242924
10-ethoxy-3-(4-methoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3239050
10-ethoxy-3-(3-fluorophenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3242101
3-(3-chlorophenyl)-10-ethoxy-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3244353
N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N'-(3,4,5-trimethoxyphenyl)urea
CID 23609225
1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3-(3,5-dimethoxy-phenyl)-urea
CID 44397215
[6-Methoxy-2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-1,4-dihydroquinazolin-7-yl] sulfamate
CID 137651711
1-butyl-3-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]urea
CID 145950589
1-butyl-3-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]urea;dihydrochloride
CID 145951594
1-ethyl-3-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]urea
CID 145955093
1-propyl-3-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]urea
CID 145957273

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 22430248) is 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc(N2C(=O)NC3CC2(C)Oc2c(OC)cccc23)cc(OC)c1OC.
What is the InChIKey of 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ZTHBCCTVXNZYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21-11-14(13-7-6-8-15(25-2)18(13)29-21)22-20(24)23(21)12-9-16(26-3)19(28-5)17(10-12)27-4/h6-10,14H,11H2,1-5H3,(H,22,24).
What are the key properties of 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 400.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 22430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).