8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

C20H14BrFN2O2 — CID 146212111

IUPAC8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESO=C1Nc2cnc3cc(F)c(Br)cc3c2C12CC(Oc1ccccc1)C2
InChIInChI=1S/C20H14BrFN2O2/c21-14-6-13-16(7-15(14)22)23-10-17-18(13)20(19(25)24-17)8-12(9-20)26-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2,(H,24,25)
InChIKeyPXZJNMLUQRQLAF-UHFFFAOYSA-N
MW413.25 g/mol
LogP4.57
Rot. Bonds2

About 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one

8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (PubChem CID 146212111) has the molecular formula C20H14BrFN2O2 and a molecular weight of 413.25 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
PubChem CID146212111
Molecular FormulaC20H14BrFN2O2
Molecular Weight413.25 g/mol
Exact Mass412.02
IUPAC Name8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESO=C1Nc2cnc3cc(F)c(Br)cc3c2C12CC(Oc1ccccc1)C2
InChIInChI=1S/C20H14BrFN2O2/c21-14-6-13-16(7-15(14)22)23-10-17-18(13)20(19(25)24-17)8-12(9-20)26-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2,(H,24,25)
InChIKeyPXZJNMLUQRQLAF-UHFFFAOYSA-N
XLogP4.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The IUPAC name of 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (CID 146212111) is 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The canonical SMILES for 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is O=C1Nc2cnc3cc(F)c(Br)cc3c2C12CC(Oc1ccccc1)C2.
What is the InChIKey of 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The InChIKey is PXZJNMLUQRQLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2/c21-14-6-13-16(7-15(14)22)23-10-17-18(13)20(19(25)24-17)8-12(9-20)26-11-4-2-1-3-5-11/h1-7,10,12H,8-9H2,(H,24,25).
What are the key properties of 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one has a molecular weight of 413.25 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3'-phenoxyspiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is sourced from PubChem (CID 146212111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).