1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one

C26H21FN4O3S — CID 126545006

IUPAC1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12
InChIInChI=1S/C26H21FN4O3S/c1-35(33,34)30-15-26(16-30)20-8-4-5-9-22(20)31(25(26)32)14-21-24(18-10-11-23(27)29-13-18)19-7-3-2-6-17(19)12-28-21/h2-13H,14-16H2,1H3
InChIKeyNZMDSFZKJVEIRG-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.50
Rot. Bonds4

About 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one

1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (PubChem CID 126545006) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
PubChem CID126545006
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12
InChIInChI=1S/C26H21FN4O3S/c1-35(33,34)30-15-26(16-30)20-8-4-5-9-22(20)31(25(26)32)14-21-24(18-10-11-23(27)29-13-18)19-7-3-2-6-17(19)12-28-21/h2-13H,14-16H2,1H3
InChIKeyNZMDSFZKJVEIRG-UHFFFAOYSA-N
XLogP3.50
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one (CID 126545006) is 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is CS(=O)(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12.
What is the InChIKey of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is NZMDSFZKJVEIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-35(33,34)30-15-26(16-30)20-8-4-5-9-22(20)31(25(26)32)14-21-24(18-10-11-23(27)29-13-18)19-7-3-2-6-17(19)12-28-21/h2-13H,14-16H2,1H3.
What are the key properties of 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one?
1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 488.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 126545006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).