2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one

C20H21FN4O2 — CID 143553179

IUPAC2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one
SMILESCOc1ccc(F)cc1-c1cc(C2=NCC(=O)N2)c(N)c2c1CCN(C)C2
InChIInChI=1S/C20H21FN4O2/c1-25-6-5-12-13(14-7-11(21)3-4-17(14)27-2)8-15(19(22)16(12)10-25)20-23-9-18(26)24-20/h3-4,7-8H,5-6,9-10,22H2,1-2H3,(H,23,24,26)
InChIKeyDMQMINFWXZKUFU-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.95
Rot. Bonds3

About 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one

2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one (PubChem CID 143553179) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one.

Molecular Properties

Compound Name2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one
PubChem CID143553179
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one
SMILESCOc1ccc(F)cc1-c1cc(C2=NCC(=O)N2)c(N)c2c1CCN(C)C2
InChIInChI=1S/C20H21FN4O2/c1-25-6-5-12-13(14-7-11(21)3-4-17(14)27-2)8-15(19(22)16(12)10-25)20-23-9-18(26)24-20/h3-4,7-8H,5-6,9-10,22H2,1-2H3,(H,23,24,26)
InChIKeyDMQMINFWXZKUFU-UHFFFAOYSA-N
XLogP1.95
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
CID 24889387
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 25013221
8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
CID 59647418
2-ethyl-5-(5-fluoro-2-methoxyphenyl)-7-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 59647682
2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one
CID 68649080
8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
CID 74346047
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide
CID 90747551
8-[(E)-2-(4-amino-2,6-dimethylphenyl)ethenoxy]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 117789744
3-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-4H-1,2,4-oxadiazol-5-one
CID 135745025
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]methanesulfonamide
CID 135745026
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 135745027
5-(5-Fluoro-2-methoxyphenyl)-8-methyl-3-methylimino-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-one
CID 136136611

Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one?
The IUPAC name of 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one (CID 143553179) is 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one.
What is the SMILES notation for 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one?
The canonical SMILES for 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one is COc1ccc(F)cc1-c1cc(C2=NCC(=O)N2)c(N)c2c1CCN(C)C2.
What is the InChIKey of 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one?
The InChIKey is DMQMINFWXZKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-25-6-5-12-13(14-7-11(21)3-4-17(14)27-2)8-15(19(22)16(12)10-25)20-23-9-18(26)24-20/h3-4,7-8H,5-6,9-10,22H2,1-2H3,(H,23,24,26).
What are the key properties of 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one?
2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one has a molecular weight of 368.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]-1,4-dihydroimidazol-5-one is sourced from PubChem (CID 143553179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).