(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

C20H19FN5+ — CID 7236400

IUPAC(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2F)[C@@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18FN5/c1-2-26-8-7-16-15(10-26)18(13-5-3-4-6-17(13)21)14(9-22)19(25)20(16,11-23)12-24/h3-7,14-15,18,25H,2,8,10H2,1H3/p+1/b25-19+/t14-,15-,18-/m1/s1
InChIKeyHQIOZHDTBORNCG-GMEMZQFDSA-O
MW348.41 g/mol
LogP1.58
Rot. Bonds2

About (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile

(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (PubChem CID 7236400) has the molecular formula C20H19FN5+ and a molecular weight of 348.41 g/mol. Its IUPAC name is (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
PubChem CID7236400
Molecular FormulaC20H19FN5+
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2F)[C@@H]2C[NH+](CC)CC=C2C1(C#N)C#N
InChIInChI=1S/C20H18FN5/c1-2-26-8-7-16-15(10-26)18(13-5-3-4-6-17(13)21)14(9-22)19(25)20(16,11-23)12-24/h3-7,14-15,18,25H,2,8,10H2,1H3/p+1/b25-19+/t14-,15-,18-/m1/s1
InChIKeyHQIOZHDTBORNCG-GMEMZQFDSA-O
XLogP1.58
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.58
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'}

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Related Compounds

(7S,8S,8aR)-2-ethyl-6-imino-8-(2-methoxyphenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7241422
(7S,8S,8aR)-8-(2-chlorophenyl)-6-imino-2-propyl-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236394
(7S,8S,8aR)-8-(4-chlorophenyl)-2-ethyl-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7236410
(7R,8R,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 7711966
(7R,8S,8aS)-6-imino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile
CID 7708006
2-ethyl-8-(4-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
CID 74534931
(4R,4aS,6R)-4-(4-ethylphenyl)-2-imino-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307341
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236481
(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
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
[(7R,8S,8aS)-2-benzyl-5,5,7-tricyano-8-(3-fluorophenyl)-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-6-ylidene]azanium
CID 6973877

Frequently Asked Questions

What is the IUPAC name of (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The IUPAC name of (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile (CID 7236400) is (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile.
What is the SMILES notation for (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The canonical SMILES for (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)[C@@H](c2ccccc2F)[C@@H]2C[NH+](CC)CC=C2C1(C#N)C#N.
What is the InChIKey of (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
The InChIKey is HQIOZHDTBORNCG-GMEMZQFDSA-O. The full InChI is InChI=1S/C20H18FN5/c1-2-26-8-7-16-15(10-26)18(13-5-3-4-6-17(13)21)14(9-22)19(25)20(16,11-23)12-24/h3-7,14-15,18,25H,2,8,10H2,1H3/p+1/b25-19+/t14-,15-,18-/m1/s1.
What are the key properties of (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile?
(7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile has a molecular weight of 348.41 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,8aS)-2-ethyl-8-(2-fluorophenyl)-6-imino-1,2,3,7,8,8a-hexahydroisoquinolin-2-ium-5,5,7-tricarbonitrile is sourced from PubChem (CID 7236400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).