2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

C24H22ClFN4O2 — CID 169423350

IUPAC2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(F)cc34)C2=O)C1
InChIInChI=1S/C24H22ClFN4O2/c1-27-22(31)13-29-12-16-2-4-17(25)8-20(16)24(14-29)6-7-30(23(24)32)21-11-28-10-15-3-5-18(26)9-19(15)21/h2-5,8-11H,6-7,12-14H2,1H3,(H,27,31)
InChIKeyXGNYGLWAZMALPN-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.26
Rot. Bonds3

About 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide

2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (PubChem CID 169423350) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
PubChem CID169423350
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(F)cc34)C2=O)C1
InChIInChI=1S/C24H22ClFN4O2/c1-27-22(31)13-29-12-16-2-4-17(25)8-20(16)24(14-29)6-7-30(23(24)32)21-11-28-10-15-3-5-18(26)9-19(15)21/h2-5,8-11H,6-7,12-14H2,1H3,(H,27,31)
InChIKeyXGNYGLWAZMALPN-UHFFFAOYSA-N
XLogP3.26
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The IUPAC name of 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide (CID 169423350) is 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(F)cc34)C2=O)C1.
What is the InChIKey of 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
The InChIKey is XGNYGLWAZMALPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-27-22(31)13-29-12-16-2-4-17(25)8-20(16)24(14-29)6-7-30(23(24)32)21-11-28-10-15-3-5-18(26)9-19(15)21/h2-5,8-11H,6-7,12-14H2,1H3,(H,27,31).
What are the key properties of 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide?
2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide has a molecular weight of 452.92 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-N-methylacetamide is sourced from PubChem (CID 169423350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).