2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide

C13H12BrFN2O2 — CID 163371937

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NF
InChIInChI=1S/C13H12BrFN2O2/c14-8-1-2-9-10(5-8)13(3-4-13)7-17(12(9)19)6-11(18)16-15/h1-2,5H,3-4,6-7H2,(H,16,18)
InChIKeyJGJYZACKYAUPDX-UHFFFAOYSA-N
MW327.15 g/mol
LogP1.94
Rot. Bonds2

About 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide (PubChem CID 163371937) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
PubChem CID163371937
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NF
InChIInChI=1S/C13H12BrFN2O2/c14-8-1-2-9-10(5-8)13(3-4-13)7-17(12(9)19)6-11(18)16-15/h1-2,5H,3-4,6-7H2,(H,16,18)
InChIKeyJGJYZACKYAUPDX-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide (CID 163371937) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NF.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide?
The InChIKey is JGJYZACKYAUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-8-1-2-9-10(5-8)13(3-4-13)7-17(12(9)19)6-11(18)16-15/h1-2,5H,3-4,6-7H2,(H,16,18).
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide has a molecular weight of 327.15 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-fluoroacetamide is sourced from PubChem (CID 163371937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).