(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C22H23FN5O+ — CID 7182511

IUPAC(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-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](c2cc(OC)ccc2F)C1(C#N)C#N
InChIInChI=1S/C22H22FN5O/c1-3-7-28-8-6-15-17(10-24)21(27)22(12-25,13-26)20(18(15)11-28)16-9-14(29-2)4-5-19(16)23/h4-6,9,17-18,20,27H,3,7-8,11H2,1-2H3/p+1/b27-21+/t17?,18-,20-/m0/s1
InChIKeyVEUGNXKWUIMOIF-VFOJAIFSSA-O
MW392.46 g/mol
LogP1.98
Rot. Bonds4

About (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7182511) has the molecular formula C22H23FN5O+ and a molecular weight of 392.46 g/mol. Its IUPAC name is (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7182511
Molecular FormulaC22H23FN5O+
Molecular Weight392.46 g/mol
Exact Mass392.19
IUPAC Name(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-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](c2cc(OC)ccc2F)C1(C#N)C#N
InChIInChI=1S/C22H22FN5O/c1-3-7-28-8-6-15-17(10-24)21(27)22(12-25,13-26)20(18(15)11-28)16-9-14(29-2)4-5-19(16)23/h4-6,9,17-18,20,27H,3,7-8,11H2,1-2H3/p+1/b27-21+/t17?,18-,20-/m0/s1
InChIKeyVEUGNXKWUIMOIF-VFOJAIFSSA-O
XLogP1.98
TPSA108.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-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)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(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,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895382
(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
(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
2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
CID 11895399
(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
(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)-6-imino-2-propyl-8-thiophen-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336589
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (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) is (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-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](c2cc(OC)ccc2F)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is VEUGNXKWUIMOIF-VFOJAIFSSA-O. The full InChI is InChI=1S/C22H22FN5O/c1-3-7-28-8-6-15-17(10-24)21(27)22(12-25,13-26)20(18(15)11-28)16-9-14(29-2)4-5-19(16)23/h4-6,9,17-18,20,27H,3,7-8,11H2,1-2H3/p+1/b27-21+/t17?,18-,20-/m0/s1.
What are the key properties of (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 392.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7182511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).