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

C19H17FN4O2 — CID 171981156

IUPAC6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C(=O)O)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C19H17FN4O2/c1-24-7-6-13-14(8-21)17(23)19(10-22,18(25)26)16(15(13)9-24)11-2-4-12(20)5-3-11/h2-6,15-16H,7,9,23H2,1H3,(H,25,26)
InChIKeyJPZAYTFBRZJWED-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.74
Rot. Bonds2

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

6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid (PubChem CID 171981156) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid
PubChem CID171981156
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C(=O)O)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C19H17FN4O2/c1-24-7-6-13-14(8-21)17(23)19(10-22,18(25)26)16(15(13)9-24)11-2-4-12(20)5-3-11/h2-6,15-16H,7,9,23H2,1H3,(H,25,26)
InChIKeyJPZAYTFBRZJWED-UHFFFAOYSA-N
XLogP1.74
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid?
The IUPAC name of 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid (CID 171981156) is 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid?
The canonical SMILES for 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid is CN1CC=C2C(C#N)=C(N)C(C#N)(C(=O)O)C(c3ccc(F)cc3)C2C1.
What is the InChIKey of 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid?
The InChIKey is JPZAYTFBRZJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-24-7-6-13-14(8-21)17(23)19(10-22,18(25)26)16(15(13)9-24)11-2-4-12(20)5-3-11/h2-6,15-16H,7,9,23H2,1H3,(H,25,26).
What are the key properties of 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid?
6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 171981156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).