(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C20H17BrFN5 — CID 1266387

IUPAC(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(Br)ccc3F)[C@@H]2C1
InChIInChI=1S/C20H17BrFN5/c1-2-27-6-5-13-15(8-23)19(26)20(10-24,11-25)18(16(13)9-27)14-7-12(21)3-4-17(14)22/h3-5,7,16,18H,2,6,9,26H2,1H3/t16-,18+/m1/s1
InChIKeyHUJROCXBMFXEHB-AEFFLSMTSA-N
MW426.29 g/mol
LogP3.33
Rot. Bonds2

About (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1266387) has the molecular formula C20H17BrFN5 and a molecular weight of 426.29 g/mol. Its IUPAC name is (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1266387
Molecular FormulaC20H17BrFN5
Molecular Weight426.29 g/mol
Exact Mass425.07
IUPAC Name(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(Br)ccc3F)[C@@H]2C1
InChIInChI=1S/C20H17BrFN5/c1-2-27-6-5-13-15(8-23)19(26)20(10-24,11-25)18(16(13)9-27)14-7-12(21)3-4-17(14)22/h3-5,7,16,18H,2,6,9,26H2,1H3/t16-,18+/m1/s1
InChIKeyHUJROCXBMFXEHB-AEFFLSMTSA-N
XLogP3.33
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.33
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 (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1266387) is (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(Br)ccc3F)[C@@H]2C1.
What is the InChIKey of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is HUJROCXBMFXEHB-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H17BrFN5/c1-2-27-6-5-13-15(8-23)19(26)20(10-24,11-25)18(16(13)9-27)14-7-12(21)3-4-17(14)22/h3-5,7,16,18H,2,6,9,26H2,1H3/t16-,18+/m1/s1.
What are the key properties of (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 426.29 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1266387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).