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

C21H17BrFN3O2 — CID 146212130

IUPAC8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCOc1cc(C2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)ccn1
InChIInChI=1S/C21H17BrFN3O2/c1-26-17-10-25-16-7-15(23)14(22)6-13(16)19(17)21(20(26)27)8-12(9-21)11-3-4-24-18(5-11)28-2/h3-7,10,12H,8-9H2,1-2H3
InChIKeyKWOAOOUDAKAGRS-UHFFFAOYSA-N
MW442.29 g/mol
LogP4.33
Rot. Bonds2

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

8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (PubChem CID 146212130) has the molecular formula C21H17BrFN3O2 and a molecular weight of 442.29 g/mol. Its IUPAC name is 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.

Molecular Properties

Compound Name8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
PubChem CID146212130
Molecular FormulaC21H17BrFN3O2
Molecular Weight442.29 g/mol
Exact Mass441.05
IUPAC Name8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one
SMILESCOc1cc(C2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)ccn1
InChIInChI=1S/C21H17BrFN3O2/c1-26-17-10-25-16-7-15(23)14(22)6-13(16)19(17)21(20(26)27)8-12(9-21)11-3-4-24-18(5-11)28-2/h3-7,10,12H,8-9H2,1-2H3
InChIKeyKWOAOOUDAKAGRS-UHFFFAOYSA-N
XLogP4.33
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
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)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The IUPAC name of 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one (CID 146212130) is 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one.
What is the SMILES notation for 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The canonical SMILES for 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is COc1cc(C2CC3(C2)C(=O)N(C)c2cnc4cc(F)c(Br)cc4c23)ccn1.
What is the InChIKey of 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
The InChIKey is KWOAOOUDAKAGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2/c1-26-17-10-25-16-7-15(23)14(22)6-13(16)19(17)21(20(26)27)8-12(9-21)11-3-4-24-18(5-11)28-2/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one?
8'-bromo-7'-fluoro-3-(2-methoxy-4-pyridinyl)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one has a molecular weight of 442.29 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 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)-3'-methylspiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-2'-one is sourced from PubChem (CID 146212130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).