4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine

C28H31FN2O2Si — CID 71152103

IUPAC4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc3cc([Si](C)(C)C)ccc3c2F)cc1
InChIInChI=1S/C28H31FN2O2Si/c1-32-23-10-6-20(7-11-23)18-31(19-21-8-12-24(33-2)13-9-21)28-27(29)26-15-14-25(34(3,4)5)16-22(26)17-30-28/h6-17H,18-19H2,1-5H3
InChIKeyBYFRCNIEFOLSSA-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.14
Rot. Bonds8

About 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine

4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine (PubChem CID 71152103) has the molecular formula C28H31FN2O2Si and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine.

Molecular Properties

Compound Name4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine
PubChem CID71152103
Molecular FormulaC28H31FN2O2Si
Molecular Weight474.65 g/mol
Exact Mass474.21
IUPAC Name4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc3cc([Si](C)(C)C)ccc3c2F)cc1
InChIInChI=1S/C28H31FN2O2Si/c1-32-23-10-6-20(7-11-23)18-31(19-21-8-12-24(33-2)13-9-21)28-27(29)26-15-14-25(34(3,4)5)16-22(26)17-30-28/h6-17H,18-19H2,1-5H3
InChIKeyBYFRCNIEFOLSSA-UHFFFAOYSA-N
XLogP6.14
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine?
The IUPAC name of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine (CID 71152103) is 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine.
What is the SMILES notation for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine?
The canonical SMILES for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc3cc([Si](C)(C)C)ccc3c2F)cc1.
What is the InChIKey of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine?
The InChIKey is BYFRCNIEFOLSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2Si/c1-32-23-10-6-20(7-11-23)18-31(19-21-8-12-24(33-2)13-9-21)28-27(29)26-15-14-25(34(3,4)5)16-22(26)17-30-28/h6-17H,18-19H2,1-5H3.
What are the key properties of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine?
4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine has a molecular weight of 474.65 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-7-trimethylsilylisoquinolin-3-amine is sourced from PubChem (CID 71152103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).