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

C18H20BrFN2O3 — CID 163371402

IUPAC2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1(O)CC(NC(=O)CN2C[C@]3(C[C@@H]3F)c3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H20BrFN2O3/c1-17(25)5-11(6-17)21-15(23)8-22-9-18(7-14(18)20)13-4-10(19)2-3-12(13)16(22)24/h2-4,11,14,25H,5-9H2,1H3,(H,21,23)/t11?,14-,17?,18+/m0/s1
InChIKeyKZRODSGIXIWYPF-LYZQESSTSA-N
MW411.27 g/mol
LogP1.91
Rot. Bonds3

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

2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 163371402) has the molecular formula C18H20BrFN2O3 and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID163371402
Molecular FormulaC18H20BrFN2O3
Molecular Weight411.27 g/mol
Exact Mass410.06
IUPAC Name2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC1(O)CC(NC(=O)CN2C[C@]3(C[C@@H]3F)c3cc(Br)ccc3C2=O)C1
InChIInChI=1S/C18H20BrFN2O3/c1-17(25)5-11(6-17)21-15(23)8-22-9-18(7-14(18)20)13-4-10(19)2-3-12(13)16(22)24/h2-4,11,14,25H,5-9H2,1H3,(H,21,23)/t11?,14-,17?,18+/m0/s1
InChIKeyKZRODSGIXIWYPF-LYZQESSTSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 163371402) is 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CC1(O)CC(NC(=O)CN2C[C@]3(C[C@@H]3F)c3cc(Br)ccc3C2=O)C1.
What is the InChIKey of 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is KZRODSGIXIWYPF-LYZQESSTSA-N. The full InChI is InChI=1S/C18H20BrFN2O3/c1-17(25)5-11(6-17)21-15(23)8-22-9-18(7-14(18)20)13-4-10(19)2-3-12(13)16(22)24/h2-4,11,14,25H,5-9H2,1H3,(H,21,23)/t11?,14-,17?,18+/m0/s1.
What are the key properties of 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 411.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 163371402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).