6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C18H17F3N2O4 — CID 3499691

IUPAC6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H17F3N2O4/c1-26-16-7-11-5-6-22(10-12(11)8-17(16)27-2)13-3-4-15(23(24)25)14(9-13)18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyFEZBUXNLIHPXSP-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.19
Rot. Bonds4

About 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3499691) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3499691
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2
InChIInChI=1S/C18H17F3N2O4/c1-26-16-7-11-5-6-22(10-12(11)8-17(16)27-2)13-3-4-15(23(24)25)14(9-13)18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyFEZBUXNLIHPXSP-UHFFFAOYSA-N
XLogP4.19
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.19
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'}

Analyze 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 3499691) is 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FEZBUXNLIHPXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-26-16-7-11-5-6-22(10-12(11)8-17(16)27-2)13-3-4-15(23(24)25)14(9-13)18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 382.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3499691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).