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

C21H20FN5 — CID 4115403

IUPAC6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C21H20FN5/c1-2-8-27-9-7-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-3-5-15(22)6-4-14/h3-7,18-19H,2,8-9,11,26H2,1H3
InChIKeyNHUOYIZFSVDWOW-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.96
Rot. Bonds3

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

6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 4115403) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID4115403
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C21H20FN5/c1-2-8-27-9-7-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-3-5-15(22)6-4-14/h3-7,18-19H,2,8-9,11,26H2,1H3
InChIKeyNHUOYIZFSVDWOW-UHFFFAOYSA-N
XLogP2.96
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.96
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-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 4115403) is 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=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-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is NHUOYIZFSVDWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-2-8-27-9-7-16-17(10-23)20(26)21(12-24,13-25)19(18(16)11-27)14-3-5-15(22)6-4-14/h3-7,18-19H,2,8-9,11,26H2,1H3.
What are the key properties of 6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(4-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 361.42 g/mol, XLogP of 2.96, 3 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-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 4115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).