2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C17H17FN2O4 — CID 4976455

IUPAC2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C17H17FN2O4/c1-23-16-7-11-5-6-19(10-12(11)8-17(16)24-2)14-4-3-13(18)9-15(14)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyKTMSPFQSVWTRMD-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 4976455) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID4976455
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Name2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C17H17FN2O4/c1-23-16-7-11-5-6-19(10-12(11)8-17(16)24-2)14-4-3-13(18)9-15(14)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyKTMSPFQSVWTRMD-UHFFFAOYSA-N
XLogP3.31
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 4976455) is 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(c1ccc(F)cc1[N+](=O)[O-])CC2.
What is the InChIKey of 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is KTMSPFQSVWTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-23-16-7-11-5-6-19(10-12(11)8-17(16)24-2)14-4-3-13(18)9-15(14)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 332.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 4976455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).