[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane

C31H30ClFN2OSi — CID 71015364

IUPAC[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane
SMILESCC(F)c1cc2c(cn1)C=Cc1ncc(Cl)cc1C2CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30ClFN2OSi/c1-21(33)30-17-26-22(19-34-30)14-15-29-27(16-23(32)20-35-29)28(26)18-31(2,3)37(36,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,19-21,28,36H,18H2,1-3H3
InChIKeyDPRHDAHDEPOFIW-UHFFFAOYSA-N
MW529.13 g/mol
LogP6.70
Rot. Bonds6

About [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane

[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane (PubChem CID 71015364) has the molecular formula C31H30ClFN2OSi and a molecular weight of 529.13 g/mol. Its IUPAC name is [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane.

Molecular Properties

Compound Name[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane
PubChem CID71015364
Molecular FormulaC31H30ClFN2OSi
Molecular Weight529.13 g/mol
Exact Mass528.18
IUPAC Name[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane
SMILESCC(F)c1cc2c(cn1)C=Cc1ncc(Cl)cc1C2CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30ClFN2OSi/c1-21(33)30-17-26-22(19-34-30)14-15-29-27(16-23(32)20-35-29)28(26)18-31(2,3)37(36,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,19-21,28,36H,18H2,1-3H3
InChIKeyDPRHDAHDEPOFIW-UHFFFAOYSA-N
XLogP6.70
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.13
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane?
The IUPAC name of [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane (CID 71015364) is [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane.
What is the SMILES notation for [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane?
The canonical SMILES for [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane is CC(F)c1cc2c(cn1)C=Cc1ncc(Cl)cc1C2CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane?
The InChIKey is DPRHDAHDEPOFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN2OSi/c1-21(33)30-17-26-22(19-34-30)14-15-29-27(16-23(32)20-35-29)28(26)18-31(2,3)37(36,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,19-21,28,36H,18H2,1-3H3.
What are the key properties of [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane?
[1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane has a molecular weight of 529.13 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[14-chloro-5-(1-fluoroethyl)-6,12-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-yl]-2-methylpropan-2-yl]-hydroxy-diphenylsilane is sourced from PubChem (CID 71015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).