1-N-(2-fluorophenyl)isoquinoline-1,8-diamine

C15H12FN3 — CID 82569923

IUPAC1-N-(2-fluorophenyl)isoquinoline-1,8-diamine
SMILESNc1cccc2ccnc(Nc3ccccc3F)c12
InChIInChI=1S/C15H12FN3/c16-11-5-1-2-7-13(11)19-15-14-10(8-9-18-15)4-3-6-12(14)17/h1-9H,17H2,(H,18,19)
InChIKeyZPBUZIDEHGVRDX-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.70
Rot. Bonds2

About 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine

1-N-(2-fluorophenyl)isoquinoline-1,8-diamine (PubChem CID 82569923) has the molecular formula C15H12FN3 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine.

Molecular Properties

Compound Name1-N-(2-fluorophenyl)isoquinoline-1,8-diamine
PubChem CID82569923
Molecular FormulaC15H12FN3
Molecular Weight253.28 g/mol
Exact Mass253.10
IUPAC Name1-N-(2-fluorophenyl)isoquinoline-1,8-diamine
SMILESNc1cccc2ccnc(Nc3ccccc3F)c12
InChIInChI=1S/C15H12FN3/c16-11-5-1-2-7-13(11)19-15-14-10(8-9-18-15)4-3-6-12(14)17/h1-9H,17H2,(H,18,19)
InChIKeyZPBUZIDEHGVRDX-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 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine?
The IUPAC name of 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine (CID 82569923) is 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine.
What is the SMILES notation for 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine?
The canonical SMILES for 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine is Nc1cccc2ccnc(Nc3ccccc3F)c12.
What is the InChIKey of 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine?
The InChIKey is ZPBUZIDEHGVRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3/c16-11-5-1-2-7-13(11)19-15-14-10(8-9-18-15)4-3-6-12(14)17/h1-9H,17H2,(H,18,19).
What are the key properties of 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine?
1-N-(2-fluorophenyl)isoquinoline-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 1-N-(2-fluorophenyl)isoquinoline-1,8-diamine is sourced from PubChem (CID 82569923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).