tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane

C28H38FN3OSi — CID 58992802

IUPACtert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO[Si](C)(C)C(C)(C)C)CCCc1nn(C)cc1-2
InChIInChI=1S/C28H38FN3OSi/c1-18(2)26-23(17-33-34(7,8)28(3,4)5)25(19-12-14-20(29)15-13-19)21-10-9-11-24-22(27(21)30-26)16-32(6)31-24/h12-16,18H,9-11,17H2,1-8H3
InChIKeyGEOSHVDDQFHGRQ-UHFFFAOYSA-N
MW479.72 g/mol
LogP7.42
Rot. Bonds5

About tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane

tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane (PubChem CID 58992802) has the molecular formula C28H38FN3OSi and a molecular weight of 479.72 g/mol. Its IUPAC name is tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane
PubChem CID58992802
Molecular FormulaC28H38FN3OSi
Molecular Weight479.72 g/mol
Exact Mass479.28
IUPAC Nametert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO[Si](C)(C)C(C)(C)C)CCCc1nn(C)cc1-2
InChIInChI=1S/C28H38FN3OSi/c1-18(2)26-23(17-33-34(7,8)28(3,4)5)25(19-12-14-20(29)15-13-19)21-10-9-11-24-22(27(21)30-26)16-32(6)31-24/h12-16,18H,9-11,17H2,1-8H3
InChIKeyGEOSHVDDQFHGRQ-UHFFFAOYSA-N
XLogP7.42
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane (CID 58992802) is tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CO[Si](C)(C)C(C)(C)C)CCCc1nn(C)cc1-2.
What is the InChIKey of tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane?
The InChIKey is GEOSHVDDQFHGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3OSi/c1-18(2)26-23(17-33-34(7,8)28(3,4)5)25(19-12-14-20(29)15-13-19)21-10-9-11-24-22(27(21)30-26)16-32(6)31-24/h12-16,18H,9-11,17H2,1-8H3.
What are the key properties of tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane?
tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane has a molecular weight of 479.72 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[11-(4-fluorophenyl)-4-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,10,12-pentaen-12-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 58992802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).