3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C24H29BrF2N4O4Si — CID 86705682

IUPAC3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c(Br)cn4COCC[Si](C)(C)C)c3N(C)C2=O)c1F
InChIInChI=1S/C24H29BrF2N4O4Si/c1-29-21-14(10-28-23-18(21)15(25)12-30(23)13-35-7-8-36(4,5)6)11-31(24(29)32)22-19(26)16(33-2)9-17(34-3)20(22)27/h9-10,12H,7-8,11,13H2,1-6H3
InChIKeyHTNWJPPGKNKDFY-UHFFFAOYSA-N
MW583.51 g/mol
LogP5.98
Rot. Bonds8

About 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 86705682) has the molecular formula C24H29BrF2N4O4Si and a molecular weight of 583.51 g/mol. Its IUPAC name is 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID86705682
Molecular FormulaC24H29BrF2N4O4Si
Molecular Weight583.51 g/mol
Exact Mass582.11
IUPAC Name3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4c(c(Br)cn4COCC[Si](C)(C)C)c3N(C)C2=O)c1F
InChIInChI=1S/C24H29BrF2N4O4Si/c1-29-21-14(10-28-23-18(21)15(25)12-30(23)13-35-7-8-36(4,5)6)11-31(24(29)32)22-19(26)16(33-2)9-17(34-3)20(22)27/h9-10,12H,7-8,11,13H2,1-6H3
InChIKeyHTNWJPPGKNKDFY-UHFFFAOYSA-N
XLogP5.98
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde
CID 90051192
4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
CID 142494847
11-(2,6-difluoro-3-methoxy-5-propylphenyl)-5-[(4-methoxyphenyl)methyl]-13-methyl-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90051053
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(pyrazol-1-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 90030766
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(piperidin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 86705668
2-[[3-bromo-4-(3-fluoro-4-methylphenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 174084948
2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 159302809
2-[[4-azido-5-bromo-3-(2-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;5-bromo-3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 160559051
2-[(3-bromo-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methoxy]ethyl-trimethylsilane
CID 141466960
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
2-[[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-5-[6-(1-ethylpiperidin-4-yl)pyrazin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 159587541
phenyl N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]sulfanyl-3,5-difluorophenyl]carbamate
CID 142494818

Frequently Asked Questions

What is the IUPAC name of 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 86705682) is 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4c(c(Br)cn4COCC[Si](C)(C)C)c3N(C)C2=O)c1F.
What is the InChIKey of 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is HTNWJPPGKNKDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrF2N4O4Si/c1-29-21-14(10-28-23-18(21)15(25)12-30(23)13-35-7-8-36(4,5)6)11-31(24(29)32)22-19(26)16(33-2)9-17(34-3)20(22)27/h9-10,12H,7-8,11,13H2,1-6H3.
What are the key properties of 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 583.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 86705682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).