(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C18H13F2N5 — CID 911279

IUPAC(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(F)cc2F)[C@@H]2CNCC=C12
InChIInChI=1S/C18H13F2N5/c19-10-1-2-12(15(20)5-10)16-14-7-25-4-3-11(14)13(6-21)17(24)18(16,8-22)9-23/h1-3,5,14,16,25H,4,7,24H2/t14-,16-/m1/s1
InChIKeyWDHKJXIIWZJSEN-GDBMZVCRSA-N
MW337.33 g/mol
LogP1.98
Rot. Bonds1

About (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 911279) has the molecular formula C18H13F2N5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID911279
Molecular FormulaC18H13F2N5
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(F)cc2F)[C@@H]2CNCC=C12
InChIInChI=1S/C18H13F2N5/c19-10-1-2-12(15(20)5-10)16-14-7-25-4-3-11(14)13(6-21)17(24)18(16,8-22)9-23/h1-3,5,14,16,25H,4,7,24H2/t14-,16-/m1/s1
InChIKeyWDHKJXIIWZJSEN-GDBMZVCRSA-N
XLogP1.98
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 911279) is (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccc(F)cc2F)[C@@H]2CNCC=C12.
What is the InChIKey of (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WDHKJXIIWZJSEN-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H13F2N5/c19-10-1-2-12(15(20)5-10)16-14-7-25-4-3-11(14)13(6-21)17(24)18(16,8-22)9-23/h1-3,5,14,16,25H,4,7,24H2/t14-,16-/m1/s1.
What are the key properties of (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 337.33 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(2,4-difluorophenyl)-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 911279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).