6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

C23H26FN5O — CID 126476312

IUPAC6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1.CCO
InChIInChI=1S/C21H20FN5.C2H6O/c1-13(2)27-8-7-16-17(9-23)20(26)21(11-24,12-25)19(18(16)10-27)14-3-5-15(22)6-4-14;1-2-3/h3-7,13,18-19H,8,10,26H2,1-2H3;3H,2H2,1H3
InChIKeyVBMIZJIXGBBBKZ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.96
Rot. Bonds2

About 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (PubChem CID 126476312) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

Molecular Properties

Compound Name6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
PubChem CID126476312
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1.CCO
InChIInChI=1S/C21H20FN5.C2H6O/c1-13(2)27-8-7-16-17(9-23)20(26)21(11-24,12-25)19(18(16)10-27)14-3-5-15(22)6-4-14;1-2-3/h3-7,13,18-19H,8,10,26H2,1-2H3;3H,2H2,1H3
InChIKeyVBMIZJIXGBBBKZ-UHFFFAOYSA-N
XLogP2.96
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The IUPAC name of 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (CID 126476312) is 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.
What is the SMILES notation for 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The canonical SMILES for 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1.CCO.
What is the InChIKey of 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The InChIKey is VBMIZJIXGBBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5.C2H6O/c1-13(2)27-8-7-16-17(9-23)20(26)21(11-24,12-25)19(18(16)10-27)14-3-5-15(22)6-4-14;1-2-3/h3-7,13,18-19H,8,10,26H2,1-2H3;3H,2H2,1H3.
What are the key properties of 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol has a molecular weight of 407.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is sourced from PubChem (CID 126476312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).