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

C18H16F3N3O6 — CID 2797450

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C18H16F3N3O6/c1-29-15-5-10-3-4-22(9-11(10)6-16(15)30-2)17-13(23(25)26)7-12(18(19,20)21)8-14(17)24(27)28/h5-8H,3-4,9H2,1-2H3
InChIKeyNXBYFMMRVISIAR-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.10
Rot. Bonds5

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

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 2797450) has the molecular formula C18H16F3N3O6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID2797450
Molecular FormulaC18H16F3N3O6
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2
InChIInChI=1S/C18H16F3N3O6/c1-29-15-5-10-3-4-22(9-11(10)6-16(15)30-2)17-13(23(25)26)7-12(18(19,20)21)8-14(17)24(27)28/h5-8H,3-4,9H2,1-2H3
InChIKeyNXBYFMMRVISIAR-UHFFFAOYSA-N
XLogP4.10
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-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

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2889872
1-(4-(2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-3-(2-nitrophenyl)urea
CID 44565459
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-nitro-3-(trifluoromethyl)aniline
CID 137645149
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 137650821
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 137657904
N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-nitro-3-(trifluoromethyl)aniline
CID 137662176
2-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 168291915
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide
CID 4897657
2-(4-fluoro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 4976455
4'-Nitromethopholine
CID 45492
6,7-dimethoxy-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 3499691
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
CID 5041682

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 2797450) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2.
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is NXBYFMMRVISIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6/c1-29-15-5-10-3-4-22(9-11(10)6-16(15)30-2)17-13(23(25)26)7-12(18(19,20)21)8-14(17)24(27)28/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 427.34 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2797450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).