1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one

C27H22FN3O3S — CID 126545080

IUPAC1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H22FN3O3S/c1-35(33,34)30-16-27(17-30)22-8-4-5-9-24(22)31(26(27)32)15-23-25(18-10-12-20(28)13-11-18)21-7-3-2-6-19(21)14-29-23/h2-14H,15-17H2,1H3
InChIKeyXBYPIODIWQJMHX-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.10
Rot. Bonds4

About 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one

1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (PubChem CID 126545080) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
PubChem CID126545080
Molecular FormulaC27H22FN3O3S
Molecular Weight487.56 g/mol
Exact Mass487.14
IUPAC Name1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C27H22FN3O3S/c1-35(33,34)30-16-27(17-30)22-8-4-5-9-24(22)31(26(27)32)15-23-25(18-10-12-20(28)13-11-18)21-7-3-2-6-19(21)14-29-23/h2-14H,15-17H2,1H3
InChIKeyXBYPIODIWQJMHX-UHFFFAOYSA-N
XLogP4.10
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (CID 126545080) is 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is CS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)cc1)c1ccccc12.
What is the InChIKey of 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is XBYPIODIWQJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-35(33,34)30-16-27(17-30)22-8-4-5-9-24(22)31(26(27)32)15-23-25(18-10-12-20(28)13-11-18)21-7-3-2-6-19(21)14-29-23/h2-14H,15-17H2,1H3.
What are the key properties of 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 487.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 126545080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).