8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

C20H15BrFN3O2 — CID 146211533

IUPAC8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCOc1cc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)ccn1
InChIInChI=1S/C20H15BrFN3O2/c1-27-17-4-10(2-3-23-17)11-7-20(8-11)18-12-5-13(21)14(22)6-15(12)24-9-16(18)25-19(20)26/h2-6,9,11H,7-8H2,1H3,(H,25,26)
InChIKeyPJYXRNLWIAYQBT-UHFFFAOYSA-N
MW428.26 g/mol
LogP4.31
Rot. Bonds2

About 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (PubChem CID 146211533) has the molecular formula C20H15BrFN3O2 and a molecular weight of 428.26 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
PubChem CID146211533
Molecular FormulaC20H15BrFN3O2
Molecular Weight428.26 g/mol
Exact Mass427.03
IUPAC Name8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCOc1cc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)ccn1
InChIInChI=1S/C20H15BrFN3O2/c1-27-17-4-10(2-3-23-17)11-7-20(8-11)18-12-5-13(21)14(22)6-15(12)24-9-16(18)25-19(20)26/h2-6,9,11H,7-8H2,1H3,(H,25,26)
InChIKeyPJYXRNLWIAYQBT-UHFFFAOYSA-N
XLogP4.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The IUPAC name of 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (CID 146211533) is 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The canonical SMILES for 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is COc1cc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)ccn1.
What is the InChIKey of 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The InChIKey is PJYXRNLWIAYQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2/c1-27-17-4-10(2-3-23-17)11-7-20(8-11)18-12-5-13(21)14(22)6-15(12)24-9-16(18)25-19(20)26/h2-6,9,11H,7-8H2,1H3,(H,25,26).
What are the key properties of 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one has a molecular weight of 428.26 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is sourced from PubChem (CID 146211533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).