6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H16FN5 — CID 3125740

IUPAC6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C19H16FN5/c1-25-7-6-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-2-4-13(20)5-3-12/h2-6,16-17H,7,9,24H2,1H3
InChIKeyXYNNGJLEXFDINF-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.18
Rot. Bonds1

About 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3125740) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3125740
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC Name6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C19H16FN5/c1-25-7-6-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-2-4-13(20)5-3-12/h2-6,16-17H,7,9,24H2,1H3
InChIKeyXYNNGJLEXFDINF-UHFFFAOYSA-N
XLogP2.18
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3125740) is 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1.
What is the InChIKey of 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is XYNNGJLEXFDINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5/c1-25-7-6-14-15(8-21)18(24)19(10-22,11-23)17(16(14)9-25)12-2-4-13(20)5-3-12/h2-6,16-17H,7,9,24H2,1H3.
What are the key properties of 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 333.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3125740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).