6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C18H14FN5 — CID 3733447

IUPAC6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CNCC=C12
InChIInChI=1S/C18H14FN5/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16,24H,6,8,23H2
InChIKeyOQFZNBNDGIPUEI-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.84
Rot. Bonds1

About 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 3733447) has the molecular formula C18H14FN5 and a molecular weight of 319.34 g/mol. Its IUPAC name is 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID3733447
Molecular FormulaC18H14FN5
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CNCC=C12
InChIInChI=1S/C18H14FN5/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16,24H,6,8,23H2
InChIKeyOQFZNBNDGIPUEI-UHFFFAOYSA-N
XLogP1.84
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 3733447) is 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccccc2F)C2CNCC=C12.
What is the InChIKey of 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is OQFZNBNDGIPUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5/c19-15-4-2-1-3-12(15)16-14-8-24-6-5-11(14)13(7-20)17(23)18(16,9-21)10-22/h1-5,14,16,24H,6,8,23H2.
What are the key properties of 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 319.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2-fluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3733447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).