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

C27H21F2N3O3S — CID 126545078

IUPAC1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)c(F)c1)c1ccccc12
InChIInChI=1S/C27H21F2N3O3S/c1-36(34,35)31-15-27(16-31)20-8-4-5-9-24(20)32(26(27)33)14-23-25(17-10-11-21(28)22(29)12-17)19-7-3-2-6-18(19)13-30-23/h2-13H,14-16H2,1H3
InChIKeyXNXUZBZUQQLZGA-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.24
Rot. Bonds4

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

1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (PubChem CID 126545078) has the molecular formula C27H21F2N3O3S and a molecular weight of 505.55 g/mol. Its IUPAC name is 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
PubChem CID126545078
Molecular FormulaC27H21F2N3O3S
Molecular Weight505.55 g/mol
Exact Mass505.13
IUPAC Name1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)c(F)c1)c1ccccc12
InChIInChI=1S/C27H21F2N3O3S/c1-36(34,35)31-15-27(16-31)20-8-4-5-9-24(20)32(26(27)33)14-23-25(17-10-11-21(28)22(29)12-17)19-7-3-2-6-18(19)13-30-23/h2-13H,14-16H2,1H3
InChIKeyXNXUZBZUQQLZGA-UHFFFAOYSA-N
XLogP4.24
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (CID 126545078) is 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is CS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)c(F)c1)c1ccccc12.
What is the InChIKey of 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is XNXUZBZUQQLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S/c1-36(34,35)31-15-27(16-31)20-8-4-5-9-24(20)32(26(27)33)14-23-25(17-10-11-21(28)22(29)12-17)19-7-3-2-6-18(19)13-30-23/h2-13H,14-16H2,1H3.
What are the key properties of 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 505.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(3,4-difluorophenyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 126545078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).