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

C21H18FN5O2 — CID 1005829

IUPACethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2[C@H](C1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H18FN5O2/c1-2-29-20(28)27-7-6-17-16(10-27)18(13-4-3-5-14(22)8-13)15(9-23)19(26)21(17,11-24)12-25/h3-6,8,16,18H,2,7,10,26H2,1H3/t16-,18-/m0/s1
InChIKeyVAIFQJDSWFLXHA-WMZOPIPTSA-N
MW391.41 g/mol
LogP2.71
Rot. Bonds2

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

ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1005829) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1005829
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Nameethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2[C@H](C1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H18FN5O2/c1-2-29-20(28)27-7-6-17-16(10-27)18(13-4-3-5-14(22)8-13)15(9-23)19(26)21(17,11-24)12-25/h3-6,8,16,18H,2,7,10,26H2,1H3/t16-,18-/m0/s1
InChIKeyVAIFQJDSWFLXHA-WMZOPIPTSA-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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1005829) is ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2[C@H](C1)[C@@H](c1cccc(F)c1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is VAIFQJDSWFLXHA-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-2-29-20(28)27-7-6-17-16(10-27)18(13-4-3-5-14(22)8-13)15(9-23)19(26)21(17,11-24)12-25/h3-6,8,16,18H,2,7,10,26H2,1H3/t16-,18-/m0/s1.
What are the key properties of ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-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 (8S,8aR)-6-amino-5,5,7-tricyano-8-(3-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1005829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).