(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C19H17FN5+ — CID 7236481

IUPAC(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccccc2F)C1(C#N)C#N
InChIInChI=1S/C19H16FN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,14-15,17,24H,7,9H2,1H3/p+1/b24-18+/t14?,15-,17-/m0/s1
InChIKeyFCJYMLALZQJQDE-QNIWTLETSA-O
MW334.38 g/mol
LogP1.19
Rot. Bonds1

About (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7236481) has the molecular formula C19H17FN5+ and a molecular weight of 334.38 g/mol. Its IUPAC name is (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7236481
Molecular FormulaC19H17FN5+
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccccc2F)C1(C#N)C#N
InChIInChI=1S/C19H16FN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,14-15,17,24H,7,9H2,1H3/p+1/b24-18+/t14?,15-,17-/m0/s1
InChIKeyFCJYMLALZQJQDE-QNIWTLETSA-O
XLogP1.19
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.19
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

(8R,8aR)-8-(4-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7106238
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(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-(1,3-benzodioxol-5-yl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895395
(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
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099502
(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
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
CID 7182729
(5R,8S,8aR)-6-imino-8-(3-methoxy-4-propoxyphenyl)-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236265
(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

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 7236481) is (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](C)C[C@@H]2[C@H](c2ccccc2F)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is FCJYMLALZQJQDE-QNIWTLETSA-O. The full InChI is InChI=1S/C19H16FN5/c1-25-7-6-12-14(8-21)18(24)19(10-22,11-23)17(15(12)9-25)13-4-2-3-5-16(13)20/h2-6,14-15,17,24H,7,9H2,1H3/p+1/b24-18+/t14?,15-,17-/m0/s1.
What are the key properties of (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-(2-fluorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7236481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).