6-N-benzyl-7-fluoroisoquinoline-1,6-diamine

C16H14FN3 — CID 70924395

IUPAC6-N-benzyl-7-fluoroisoquinoline-1,6-diamine
SMILESNc1nccc2cc(NCc3ccccc3)c(F)cc12
InChIInChI=1S/C16H14FN3/c17-14-9-13-12(6-7-19-16(13)18)8-15(14)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,18,19)
InChIKeyPZTYZLYZWYJAGA-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.57
Rot. Bonds3

About 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine

6-N-benzyl-7-fluoroisoquinoline-1,6-diamine (PubChem CID 70924395) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-7-fluoroisoquinoline-1,6-diamine
PubChem CID70924395
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name6-N-benzyl-7-fluoroisoquinoline-1,6-diamine
SMILESNc1nccc2cc(NCc3ccccc3)c(F)cc12
InChIInChI=1S/C16H14FN3/c17-14-9-13-12(6-7-19-16(13)18)8-15(14)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,18,19)
InChIKeyPZTYZLYZWYJAGA-UHFFFAOYSA-N
XLogP3.57
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine?
The IUPAC name of 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine (CID 70924395) is 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine?
The canonical SMILES for 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine is Nc1nccc2cc(NCc3ccccc3)c(F)cc12.
What is the InChIKey of 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine?
The InChIKey is PZTYZLYZWYJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c17-14-9-13-12(6-7-19-16(13)18)8-15(14)20-10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H2,18,19).
What are the key properties of 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine?
6-N-benzyl-7-fluoroisoquinoline-1,6-diamine has a molecular weight of 267.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-7-fluoroisoquinoline-1,6-diamine is sourced from PubChem (CID 70924395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).