4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide

C27H29FN4O2Si — CID 165391818

IUPAC4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide
SMILESC=c1c2c[nH]c3nccc(c32)c2c1c(C(N)=O)c(-c1ccc(C)cc1F)n2COCC[Si](C)(C)C
InChIInChI=1S/C27H29FN4O2Si/c1-15-6-7-17(20(28)12-15)24-23(26(29)33)21-16(2)19-13-31-27-22(19)18(8-9-30-27)25(21)32(24)14-34-10-11-35(3,4)5/h6-9,12-13H,2,10-11,14H2,1,3-5H3,(H2,29,33)(H,30,31)
InChIKeyPEVVRCSRLMNIHM-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.33
Rot. Bonds7

About 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide

4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide (PubChem CID 165391818) has the molecular formula C27H29FN4O2Si and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide
PubChem CID165391818
Molecular FormulaC27H29FN4O2Si
Molecular Weight488.64 g/mol
Exact Mass488.20
IUPAC Name4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide
SMILESC=c1c2c[nH]c3nccc(c32)c2c1c(C(N)=O)c(-c1ccc(C)cc1F)n2COCC[Si](C)(C)C
InChIInChI=1S/C27H29FN4O2Si/c1-15-6-7-17(20(28)12-15)24-23(26(29)33)21-16(2)19-13-31-27-22(19)18(8-9-30-27)25(21)32(24)14-34-10-11-35(3,4)5/h6-9,12-13H,2,10-11,14H2,1,3-5H3,(H2,29,33)(H,30,31)
InChIKeyPEVVRCSRLMNIHM-UHFFFAOYSA-N
XLogP5.33
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide with MolForge

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Related Compounds

2-(2-fluoro-4-methylphenyl)-4-prop-1-en-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391952
2-(2-fluoro-4-methylphenyl)-4-propan-2-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391801
2-(3,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391916
2-(2,4-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 171744199
2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
CID 165392032
4-bromo-5-fluoro-2-methyl-1-(2-trimethylsilylethoxymethyl)indole-7-carboxamide
CID 170781316
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 170649361
2-dibenzothiophen-4-yl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391919
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
3-fluoro-4-[3-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
CID 177157501
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-5-methylphenyl)methanone
CID 115512690
3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide (CID 165391818) is 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide is C=c1c2c[nH]c3nccc(c32)c2c1c(C(N)=O)c(-c1ccc(C)cc1F)n2COCC[Si](C)(C)C.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide?
The InChIKey is PEVVRCSRLMNIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2Si/c1-15-6-7-17(20(28)12-15)24-23(26(29)33)21-16(2)19-13-31-27-22(19)18(8-9-30-27)25(21)32(24)14-34-10-11-35(3,4)5/h6-9,12-13H,2,10-11,14H2,1,3-5H3,(H2,29,33)(H,30,31).
What are the key properties of 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide?
4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide has a molecular weight of 488.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-7-methylidene-3-(2-trimethylsilylethoxymethyl)-3,10,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),4,8,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 165391818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).