tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C23H22FN5O2 — CID 3156549

IUPACtert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C1)C(c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,17,19H,8,11,28H2,1-3H3
InChIKeyJDVGBLCPXZGUGP-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.49
Rot. Bonds1

About tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3156549) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID3156549
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Nametert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C1)C(c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,17,19H,8,11,28H2,1-3H3
InChIKeyJDVGBLCPXZGUGP-UHFFFAOYSA-N
XLogP3.49
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3156549) is tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC=C2C(C1)C(c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is JDVGBLCPXZGUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-22(2,3)31-21(30)29-8-7-18-17(11-29)19(14-5-4-6-15(24)9-14)16(10-25)20(28)23(18,12-26)13-27/h4-7,9,17,19H,8,11,28H2,1-3H3.
What are the key properties of tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3156549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).