(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C20H15F2N5O — CID 1096893

IUPAC(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(F)cc3F)[C@H]2C1
InChIInChI=1S/C20H15F2N5O/c1-11(28)27-5-4-13-15(7-23)19(26)20(9-24,10-25)18(16(13)8-27)14-3-2-12(21)6-17(14)22/h2-4,6,16,18H,5,8,26H2,1H3/t16-,18+/m0/s1
InChIKeyQJLPMZJGRMQJAB-FUHWJXTLSA-N
MW379.37 g/mol
LogP2.24
Rot. Bonds1

About (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1096893) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1096893
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(F)cc3F)[C@H]2C1
InChIInChI=1S/C20H15F2N5O/c1-11(28)27-5-4-13-15(7-23)19(26)20(9-24,10-25)18(16(13)8-27)14-3-2-12(21)6-17(14)22/h2-4,6,16,18H,5,8,26H2,1H3/t16-,18+/m0/s1
InChIKeyQJLPMZJGRMQJAB-FUHWJXTLSA-N
XLogP2.24
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.24
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 (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1096893) is (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(F)cc3F)[C@H]2C1.
What is the InChIKey of (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is QJLPMZJGRMQJAB-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H15F2N5O/c1-11(28)27-5-4-13-15(7-23)19(26)20(9-24,10-25)18(16(13)8-27)14-3-2-12(21)6-17(14)22/h2-4,6,16,18H,5,8,26H2,1H3/t16-,18+/m0/s1.
What are the key properties of (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 379.37 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-2-acetyl-6-amino-8-(2,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).