ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C21H18FN5O2 — CID 3154748

IUPACethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C21H18FN5O2/c1-2-29-20(28)27-8-7-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-3-5-14(22)6-4-13/h3-7,17-18H,2,8,10,26H2,1H3
InChIKeyIKNJFPNMQLFUEI-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.71
Rot. Bonds2

About ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3154748) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID3154748
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Nameethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1
InChIInChI=1S/C21H18FN5O2/c1-2-29-20(28)27-8-7-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-3-5-14(22)6-4-13/h3-7,17-18H,2,8,10,26H2,1H3
InChIKeyIKNJFPNMQLFUEI-UHFFFAOYSA-N
XLogP2.71
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3154748) is ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(F)cc3)C2C1.
What is the InChIKey of ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is IKNJFPNMQLFUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-2-29-20(28)27-8-7-15-16(9-23)19(26)21(11-24,12-25)18(17(15)10-27)13-3-5-14(22)6-4-13/h3-7,17-18H,2,8,10,26H2,1H3.
What are the key properties of ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3154748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).