N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide

C19H20FN3O3 — CID 76727666

IUPACN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide
SMILESCOc1ccc(F)cc1-c1ccc(NC(=O)C=NO)c2c1CCN(C)C2
InChIInChI=1S/C19H20FN3O3/c1-23-8-7-14-13(15-9-12(20)3-6-18(15)26-2)4-5-17(16(14)11-23)22-19(24)10-21-25/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyMOOBZYSLCIYPIO-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.89
Rot. Bonds4

About N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide

N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide (PubChem CID 76727666) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide.

Molecular Properties

Compound NameN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide
PubChem CID76727666
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC NameN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide
SMILESCOc1ccc(F)cc1-c1ccc(NC(=O)C=NO)c2c1CCN(C)C2
InChIInChI=1S/C19H20FN3O3/c1-23-8-7-14-13(15-9-12(20)3-6-18(15)26-2)4-5-17(16(14)11-23)22-19(24)10-21-25/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyMOOBZYSLCIYPIO-UHFFFAOYSA-N
XLogP2.89
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-hydroxyiminoacetamide
CID 76727667
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 25013221
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-4-methylpiperazine-1-carboxamide
CID 25013396
3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
CID 163971216
(2E)-N-(2,4-difluoro-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 170552186
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 21192937
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960
N-(8-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 21192927

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide?
The IUPAC name of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide (CID 76727666) is N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide.
What is the SMILES notation for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide?
The canonical SMILES for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide is COc1ccc(F)cc1-c1ccc(NC(=O)C=NO)c2c1CCN(C)C2.
What is the InChIKey of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide?
The InChIKey is MOOBZYSLCIYPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-23-8-7-14-13(15-9-12(20)3-6-18(15)26-2)4-5-17(16(14)11-23)22-19(24)10-21-25/h3-6,9-10,25H,7-8,11H2,1-2H3,(H,22,24).
What are the key properties of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide?
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide has a molecular weight of 357.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 76727666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).