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

C21H17BrFN3O — CID 146211512

IUPAC3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CC(Nc3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C21H17BrFN3O/c1-26-18-11-24-17-8-16(23)15(22)7-14(17)19(18)21(20(26)27)9-13(10-21)25-12-5-3-2-4-6-12/h2-8,11,13,25H,9-10H2,1H3
InChIKeyCDBJAZZRYWPFQC-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.63
Rot. Bonds2

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

3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146211512) has the molecular formula C21H17BrFN3O and a molecular weight of 426.29 g/mol. Its IUPAC name is 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID146211512
Molecular FormulaC21H17BrFN3O
Molecular Weight426.29 g/mol
Exact Mass425.05
IUPAC Name3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCN1C(=O)C2(CC(Nc3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21
InChIInChI=1S/C21H17BrFN3O/c1-26-18-11-24-17-8-16(23)15(22)7-14(17)19(18)21(20(26)27)9-13(10-21)25-12-5-3-2-4-6-12/h2-8,11,13,25H,9-10H2,1H3
InChIKeyCDBJAZZRYWPFQC-UHFFFAOYSA-N
XLogP4.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146211512) is 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is CN1C(=O)C2(CC(Nc3ccccc3)C2)c2c1cnc1cc(F)c(Br)cc21.
What is the InChIKey of 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is CDBJAZZRYWPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O/c1-26-18-11-24-17-8-16(23)15(22)7-14(17)19(18)21(20(26)27)9-13(10-21)25-12-5-3-2-4-6-12/h2-8,11,13,25H,9-10H2,1H3.
What are the key properties of 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 426.29 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-8'-bromo-7'-fluoro-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146211512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).