(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one

C23H29NO3Si — CID 10692103

IUPAC(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
SMILESCOc1cc2c(cc1OC)/C([Si](C)(C)C)=C\c1ccccc1CC(=O)NCC2
InChIInChI=1S/C23H29NO3Si/c1-26-20-12-18-10-11-24-23(25)14-17-9-7-6-8-16(17)13-22(28(3,4)5)19(18)15-21(20)27-2/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,24,25)/b22-13+
InChIKeyCRDJAAQGWXUYKM-LPYMAVHISA-N
MW395.58 g/mol
LogP4.34
Rot. Bonds3

About (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one

(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one (PubChem CID 10692103) has the molecular formula C23H29NO3Si and a molecular weight of 395.58 g/mol. Its IUPAC name is (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one.

Molecular Properties

Compound Name(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
PubChem CID10692103
Molecular FormulaC23H29NO3Si
Molecular Weight395.58 g/mol
Exact Mass395.19
IUPAC Name(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one
SMILESCOc1cc2c(cc1OC)/C([Si](C)(C)C)=C\c1ccccc1CC(=O)NCC2
InChIInChI=1S/C23H29NO3Si/c1-26-20-12-18-10-11-24-23(25)14-17-9-7-6-8-16(17)13-22(28(3,4)5)19(18)15-21(20)27-2/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,24,25)/b22-13+
InChIKeyCRDJAAQGWXUYKM-LPYMAVHISA-N
XLogP4.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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CID 10948938
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 11401769
(2E)-7,8-dimethoxy-2-trimethylsilyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),2,4(9),5,7,14,16(20)-heptaen-10-one
CID 10812316
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
CID 4909470
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 121016424
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
(2E)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-phenylacetonitrile
CID 11278183
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione
CID 10101903

Frequently Asked Questions

What is the IUPAC name of (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The IUPAC name of (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one (CID 10692103) is (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one.
What is the SMILES notation for (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The canonical SMILES for (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one is COc1cc2c(cc1OC)/C([Si](C)(C)C)=C\c1ccccc1CC(=O)NCC2.
What is the InChIKey of (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
The InChIKey is CRDJAAQGWXUYKM-LPYMAVHISA-N. The full InChI is InChI=1S/C23H29NO3Si/c1-26-20-12-18-10-11-24-23(25)14-17-9-7-6-8-16(17)13-22(28(3,4)5)19(18)15-21(20)27-2/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,24,25)/b22-13+.
What are the key properties of (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one?
(2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one has a molecular weight of 395.58 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-17,18-dimethoxy-2-trimethylsilyl-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),2,4,6,8,15,17-heptaen-11-one is sourced from PubChem (CID 10692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).