2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline

C16H15FN2O3 — CID 133273552

IUPAC2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(c1ccc([N+](=O)[O-])cc1F)CC2
InChIInChI=1S/C16H15FN2O3/c1-22-14-4-2-11-6-7-18(10-12(11)8-14)16-5-3-13(19(20)21)9-15(16)17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyUWZQMSJYRFRVIY-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.31
Rot. Bonds3

About 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline

2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133273552) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133273552
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CN(c1ccc([N+](=O)[O-])cc1F)CC2
InChIInChI=1S/C16H15FN2O3/c1-22-14-4-2-11-6-7-18(10-12(11)8-14)16-5-3-13(19(20)21)9-15(16)17/h2-5,8-9H,6-7,10H2,1H3
InChIKeyUWZQMSJYRFRVIY-UHFFFAOYSA-N
XLogP3.31
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
CID 133337514
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
4-acetyl-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 133456811
6-methoxy-2-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 69472084
2-(2,4-dichlorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 69473036
methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
CID 133350140

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline (CID 133273552) is 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CN(c1ccc([N+](=O)[O-])cc1F)CC2.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is UWZQMSJYRFRVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-22-14-4-2-11-6-7-18(10-12(11)8-14)16-5-3-13(19(20)21)9-15(16)17/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline?
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 302.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133273552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).