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

C19H20FN3O3 — CID 90747551

IUPACN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide
SMILESCOc1ccc(F)cc1-c1ccc(NC(=O)CN=O)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/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,24)
InChIKeyCSCNDUQUNCCXKN-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.19
Rot. Bonds5

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

N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide (PubChem CID 90747551) 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-nitrosoacetamide.

Molecular Properties

Compound NameN-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide
PubChem CID90747551
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-nitrosoacetamide
SMILESCOc1ccc(F)cc1-c1ccc(NC(=O)CN=O)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/h3-6,9H,7-8,10-11H2,1-2H3,(H,22,24)
InChIKeyCSCNDUQUNCCXKN-UHFFFAOYSA-N
XLogP3.19
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-nitrosoacetamide?
The IUPAC name of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide (CID 90747551) is N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide.
What is the SMILES notation for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide?
The canonical SMILES for N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide is COc1ccc(F)cc1-c1ccc(NC(=O)CN=O)c2c1CCN(C)C2.
What is the InChIKey of N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide?
The InChIKey is CSCNDUQUNCCXKN-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/h3-6,9H,7-8,10-11H2,1-2H3,(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-nitrosoacetamide?
N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-nitrosoacetamide has a molecular weight of 357.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 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-nitrosoacetamide is sourced from PubChem (CID 90747551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).