2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide

C19H22FIN2O3 — CID 166106392

IUPAC2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
SMILESCC1(O)CC(CNC(=O)CN2C[C@@]3(C[C@H]3F)c3cc(I)ccc3C2=O)C1
InChIInChI=1S/C19H22FIN2O3/c1-18(26)5-11(6-18)8-22-16(24)9-23-10-19(7-15(19)20)14-4-12(21)2-3-13(14)17(23)25/h2-4,11,15,26H,5-10H2,1H3,(H,22,24)/t11?,15-,18?,19+/m1/s1
InChIKeyLZQRMORPPHJFDH-YPWHFCEYSA-N
MW472.30 g/mol
LogP2.00
Rot. Bonds4

About 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide

2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide (PubChem CID 166106392) has the molecular formula C19H22FIN2O3 and a molecular weight of 472.30 g/mol. Its IUPAC name is 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
PubChem CID166106392
Molecular FormulaC19H22FIN2O3
Molecular Weight472.30 g/mol
Exact Mass472.07
IUPAC Name2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
SMILESCC1(O)CC(CNC(=O)CN2C[C@@]3(C[C@H]3F)c3cc(I)ccc3C2=O)C1
InChIInChI=1S/C19H22FIN2O3/c1-18(26)5-11(6-18)8-22-16(24)9-23-10-19(7-15(19)20)14-4-12(21)2-3-13(14)17(23)25/h2-4,11,15,26H,5-10H2,1H3,(H,22,24)/t11?,15-,18?,19+/m1/s1
InChIKeyLZQRMORPPHJFDH-YPWHFCEYSA-N
XLogP2.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide (CID 166106392) is 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide is CC1(O)CC(CNC(=O)CN2C[C@@]3(C[C@H]3F)c3cc(I)ccc3C2=O)C1.
What is the InChIKey of 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide?
The InChIKey is LZQRMORPPHJFDH-YPWHFCEYSA-N. The full InChI is InChI=1S/C19H22FIN2O3/c1-18(26)5-11(6-18)8-22-16(24)9-23-10-19(7-15(19)20)14-4-12(21)2-3-13(14)17(23)25/h2-4,11,15,26H,5-10H2,1H3,(H,22,24)/t11?,15-,18?,19+/m1/s1.
What are the key properties of 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide?
2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide has a molecular weight of 472.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 166106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).