5-fluoro-1-N-phenylisoquinoline-1,8-diamine

C15H12FN3 — CID 82570015

IUPAC5-fluoro-1-N-phenylisoquinoline-1,8-diamine
SMILESNc1ccc(F)c2ccnc(Nc3ccccc3)c12
InChIInChI=1S/C15H12FN3/c16-12-6-7-13(17)14-11(12)8-9-18-15(14)19-10-4-2-1-3-5-10/h1-9H,17H2,(H,18,19)
InChIKeyBHLSYFHYBBANKU-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.70
Rot. Bonds2

About 5-fluoro-1-N-phenylisoquinoline-1,8-diamine

5-fluoro-1-N-phenylisoquinoline-1,8-diamine (PubChem CID 82570015) has the molecular formula C15H12FN3 and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-fluoro-1-N-phenylisoquinoline-1,8-diamine.

Molecular Properties

Compound Name5-fluoro-1-N-phenylisoquinoline-1,8-diamine
PubChem CID82570015
Molecular FormulaC15H12FN3
Molecular Weight253.28 g/mol
Exact Mass253.10
IUPAC Name5-fluoro-1-N-phenylisoquinoline-1,8-diamine
SMILESNc1ccc(F)c2ccnc(Nc3ccccc3)c12
InChIInChI=1S/C15H12FN3/c16-12-6-7-13(17)14-11(12)8-9-18-15(14)19-10-4-2-1-3-5-10/h1-9H,17H2,(H,18,19)
InChIKeyBHLSYFHYBBANKU-UHFFFAOYSA-N
XLogP3.70
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-N-phenylisoquinoline-1,8-diamine?
The IUPAC name of 5-fluoro-1-N-phenylisoquinoline-1,8-diamine (CID 82570015) is 5-fluoro-1-N-phenylisoquinoline-1,8-diamine.
What is the SMILES notation for 5-fluoro-1-N-phenylisoquinoline-1,8-diamine?
The canonical SMILES for 5-fluoro-1-N-phenylisoquinoline-1,8-diamine is Nc1ccc(F)c2ccnc(Nc3ccccc3)c12.
What is the InChIKey of 5-fluoro-1-N-phenylisoquinoline-1,8-diamine?
The InChIKey is BHLSYFHYBBANKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3/c16-12-6-7-13(17)14-11(12)8-9-18-15(14)19-10-4-2-1-3-5-10/h1-9H,17H2,(H,18,19).
What are the key properties of 5-fluoro-1-N-phenylisoquinoline-1,8-diamine?
5-fluoro-1-N-phenylisoquinoline-1,8-diamine has a molecular weight of 253.28 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-N-phenylisoquinoline-1,8-diamine is sourced from PubChem (CID 82570015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).