1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C23H25ClFNO5 — CID 68504076

IUPAC1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cccc(Cl)c3F)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-10-9-15-11-17(7-8-18(15)21(26)22(27)29-3)30-13-16-5-4-6-19(24)20(16)25/h4-8,11,14,21H,9-10,12-13H2,1-3H3
InChIKeyRCNSAOVECIBYLN-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.92
Rot. Bonds6

About 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 68504076) has the molecular formula C23H25ClFNO5 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID68504076
Molecular FormulaC23H25ClFNO5
Molecular Weight449.91 g/mol
Exact Mass449.14
IUPAC Name1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cccc(Cl)c3F)cc2CCN1C(=O)OCC(C)C
InChIInChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-10-9-15-11-17(7-8-18(15)21(26)22(27)29-3)30-13-16-5-4-6-19(24)20(16)25/h4-8,11,14,21H,9-10,12-13H2,1-3H3
InChIKeyRCNSAOVECIBYLN-UHFFFAOYSA-N
XLogP4.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate 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

1-O-methyl 2-O-(2-methylpropyl) 6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503432
1-O-methyl 2-O-(2-methylpropyl) 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500018
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502183
1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502366
1-O-methyl 2-O-(2-methylpropyl) 6-[(6-bromo-1,3-benzodioxol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502393
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
1-O-methyl 2-O-(2-methylpropyl) 6-(cyclopentylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501493
1-O-methyl 2-O-(2-methylpropyl) 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68503071
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-imidazol-1-ylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68501080
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 158369870
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
2-chloro-5-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 106500788

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 68504076) is 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3cccc(Cl)c3F)cc2CCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is RCNSAOVECIBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO5/c1-14(2)12-31-23(28)26-10-9-15-11-17(7-8-18(15)21(26)22(27)29-3)30-13-16-5-4-6-19(24)20(16)25/h4-8,11,14,21H,9-10,12-13H2,1-3H3.
What are the key properties of 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 449.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(2-methylpropyl) 6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 68504076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).