2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide

C18H14BrFN6O2 — CID 169212346

IUPAC2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2c(ccc(Br)c2F)C1=O)Nc1ncc2cn[nH]c2n1
InChIInChI=1S/C18H14BrFN6O2/c19-11-2-1-10-13(14(11)20)18(3-4-18)8-26(16(10)28)7-12(27)23-17-21-5-9-6-22-25-15(9)24-17/h1-2,5-6H,3-4,7-8H2,(H2,21,22,23,24,25,27)
InChIKeyVFUBGWDPKUQAEV-UHFFFAOYSA-N
MW445.25 g/mol
LogP2.38
Rot. Bonds3

About 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide

2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide (PubChem CID 169212346) has the molecular formula C18H14BrFN6O2 and a molecular weight of 445.25 g/mol. Its IUPAC name is 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
PubChem CID169212346
Molecular FormulaC18H14BrFN6O2
Molecular Weight445.25 g/mol
Exact Mass444.03
IUPAC Name2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2c(ccc(Br)c2F)C1=O)Nc1ncc2cn[nH]c2n1
InChIInChI=1S/C18H14BrFN6O2/c19-11-2-1-10-13(14(11)20)18(3-4-18)8-26(16(10)28)7-12(27)23-17-21-5-9-6-22-25-15(9)24-17/h1-2,5-6H,3-4,7-8H2,(H2,21,22,23,24,25,27)
InChIKeyVFUBGWDPKUQAEV-UHFFFAOYSA-N
XLogP2.38
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide with MolForge

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Related Compounds

2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
CID 176795411
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371330
2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
CID 163371966
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371391
2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371681
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
methyl 2-(6-chloro-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetate
CID 163371644
methyl 2-[(4R)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 166106222
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1,8-naphthyridin-2-yl)acetamide
CID 163371305
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(3-fluoro-5-isocyano-2-pyridinyl)acetamide
CID 170542089

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide?
The IUPAC name of 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide (CID 169212346) is 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide is O=C(CN1CC2(CC2)c2c(ccc(Br)c2F)C1=O)Nc1ncc2cn[nH]c2n1.
What is the InChIKey of 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide?
The InChIKey is VFUBGWDPKUQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN6O2/c19-11-2-1-10-13(14(11)20)18(3-4-18)8-26(16(10)28)7-12(27)23-17-21-5-9-6-22-25-15(9)24-17/h1-2,5-6H,3-4,7-8H2,(H2,21,22,23,24,25,27).
What are the key properties of 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide?
2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide has a molecular weight of 445.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 169212346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).