1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one

C26H25FN2O4 — CID 155102186

IUPAC1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one
SMILESCOc1cc2c(c(OC)c1OC)C1(NCC2)C(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H25FN2O4/c1-31-21-14-17-12-13-28-26(22(17)24(33-3)23(21)32-2)19-6-4-5-7-20(19)29(25(26)30)15-16-8-10-18(27)11-9-16/h4-11,14,28H,12-13,15H2,1-3H3
InChIKeySEYBQJZYJVHSAM-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.79
Rot. Bonds5

About 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one

1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one (PubChem CID 155102186) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one
PubChem CID155102186
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one
SMILESCOc1cc2c(c(OC)c1OC)C1(NCC2)C(=O)N(Cc2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C26H25FN2O4/c1-31-21-14-17-12-13-28-26(22(17)24(33-3)23(21)32-2)19-6-4-5-7-20(19)29(25(26)30)15-16-8-10-18(27)11-9-16/h4-11,14,28H,12-13,15H2,1-3H3
InChIKeySEYBQJZYJVHSAM-UHFFFAOYSA-N
XLogP3.79
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one (CID 155102186) is 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one is COc1cc2c(c(OC)c1OC)C1(NCC2)C(=O)N(Cc2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one?
The InChIKey is SEYBQJZYJVHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-31-21-14-17-12-13-28-26(22(17)24(33-3)23(21)32-2)19-6-4-5-7-20(19)29(25(26)30)15-16-8-10-18(27)11-9-16/h4-11,14,28H,12-13,15H2,1-3H3.
What are the key properties of 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one?
1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one has a molecular weight of 448.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-fluorophenyl)methyl]-6,7,8-trimethoxyspiro[3,4-dihydro-2H-isoquinoline-1,3'-indole]-2'-one is sourced from PubChem (CID 155102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).