8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide

C18H21FN4O2 — CID 59647418

IUPAC8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
SMILESCOc1ccc(F)cc1-c1cc(/C(N)=N/O)c(N)c2c1CCN(C)C2
InChIInChI=1S/C18H21FN4O2/c1-23-6-5-11-12(13-7-10(19)3-4-16(13)25-2)8-14(18(21)22-24)17(20)15(11)9-23/h3-4,7-8,24H,5-6,9,20H2,1-2H3,(H2,21,22)
InChIKeyQTNNJKHRFACQJZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.17
Rot. Bonds3

About 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide

8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide (PubChem CID 59647418) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide.

Molecular Properties

Compound Name8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
PubChem CID59647418
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide
SMILESCOc1ccc(F)cc1-c1cc(/C(N)=N/O)c(N)c2c1CCN(C)C2
InChIInChI=1S/C18H21FN4O2/c1-23-6-5-11-12(13-7-10(19)3-4-16(13)25-2)8-14(18(21)22-24)17(20)15(11)9-23/h3-4,7-8,24H,5-6,9,20H2,1-2H3,(H2,21,22)
InChIKeyQTNNJKHRFACQJZ-UHFFFAOYSA-N
XLogP2.17
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide?
The IUPAC name of 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide (CID 59647418) is 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide.
What is the SMILES notation for 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide?
The canonical SMILES for 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide is COc1ccc(F)cc1-c1cc(/C(N)=N/O)c(N)c2c1CCN(C)C2.
What is the InChIKey of 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide?
The InChIKey is QTNNJKHRFACQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-23-6-5-11-12(13-7-10(19)3-4-16(13)25-2)8-14(18(21)22-24)17(20)15(11)9-23/h3-4,7-8,24H,5-6,9,20H2,1-2H3,(H2,21,22).
What are the key properties of 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide?
8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide has a molecular weight of 344.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-(5-fluoro-2-methoxyphenyl)-N'-hydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-7-carboximidamide is sourced from PubChem (CID 59647418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).