6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

C17H13BrFN3O — CID 170178594

IUPAC6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(Br)cc(F)c21
InChIInChI=1S/C17H13BrFN3O/c1-20-15-14-11(7-9(18)8-12(14)19)17(16(23)22-15)5-4-13-10(17)3-2-6-21-13/h2-3,6-8H,4-5H2,1H3,(H,20,22,23)
InChIKeyCGYPJYXCGHPRGF-UHFFFAOYSA-N
MW374.21 g/mol
LogP2.72
Rot. Bonds

About 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one

6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (PubChem CID 170178594) has the molecular formula C17H13BrFN3O and a molecular weight of 374.21 g/mol. Its IUPAC name is 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.

Molecular Properties

Compound Name6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
PubChem CID170178594
Molecular FormulaC17H13BrFN3O
Molecular Weight374.21 g/mol
Exact Mass373.02
IUPAC Name6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
SMILESC/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(Br)cc(F)c21
InChIInChI=1S/C17H13BrFN3O/c1-20-15-14-11(7-9(18)8-12(14)19)17(16(23)22-15)5-4-13-10(17)3-2-6-21-13/h2-3,6-8H,4-5H2,1H3,(H,20,22,23)
InChIKeyCGYPJYXCGHPRGF-UHFFFAOYSA-N
XLogP2.72
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The IUPAC name of 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one (CID 170178594) is 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one.
What is the SMILES notation for 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The canonical SMILES for 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is C/N=C1\NC(=O)C2(CCc3ncccc32)c2cc(Br)cc(F)c21.
What is the InChIKey of 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
The InChIKey is CGYPJYXCGHPRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O/c1-20-15-14-11(7-9(18)8-12(14)19)17(16(23)22-15)5-4-13-10(17)3-2-6-21-13/h2-3,6-8H,4-5H2,1H3,(H,20,22,23).
What are the key properties of 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one?
6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one has a molecular weight of 374.21 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-8'-fluoro-1'-methyliminospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one is sourced from PubChem (CID 170178594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).