(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C21H20F2N5+ — CID 11860994

IUPAC(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2ccc(F)cc2F)C1(C#N)C#N
InChIInChI=1S/C21H19F2N5/c1-2-6-28-7-5-14-16(9-24)20(27)21(11-25,12-26)19(17(14)10-28)15-4-3-13(22)8-18(15)23/h3-5,8,16-17,19,27H,2,6-7,10H2,1H3/p+1/b27-20+/t16?,17-,19+/m0/s1
InChIKeyZPVZOHOTXYORRL-OIMNQKLASA-O
MW380.42 g/mol
LogP2.11
Rot. Bonds3

About (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 11860994) has the molecular formula C21H20F2N5+ and a molecular weight of 380.42 g/mol. Its IUPAC name is (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID11860994
Molecular FormulaC21H20F2N5+
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2ccc(F)cc2F)C1(C#N)C#N
InChIInChI=1S/C21H19F2N5/c1-2-6-28-7-5-14-16(9-24)20(27)21(11-25,12-26)19(17(14)10-28)15-4-3-13(22)8-18(15)23/h3-5,8,16-17,19,27H,2,6-7,10H2,1H3/p+1/b27-20+/t16?,17-,19+/m0/s1
InChIKeyZPVZOHOTXYORRL-OIMNQKLASA-O
XLogP2.11
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182511
(8R,8aR)-8-(3,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236554
(8S,8aR)-6-imino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898450
(8S,8aR)-8-(2,6-dichlorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236545
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(8S,8aR)-6-imino-2-propyl-8-[3-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895360
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236541
(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895382
(8S,8aS)-8-(2,4-difluorophenyl)-2-ethyl-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336537
(8S,8aR)-8-(2,5-dichlorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099375
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558
(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878414

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 11860994) is (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2ccc(F)cc2F)C1(C#N)C#N.
What is the InChIKey of (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is ZPVZOHOTXYORRL-OIMNQKLASA-O. The full InChI is InChI=1S/C21H19F2N5/c1-2-6-28-7-5-14-16(9-24)20(27)21(11-25,12-26)19(17(14)10-28)15-4-3-13(22)8-18(15)23/h3-5,8,16-17,19,27H,2,6-7,10H2,1H3/p+1/b27-20+/t16?,17-,19+/m0/s1.
What are the key properties of (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 380.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 11860994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).