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

C21H16BrFN2O2 — CID 146211534

IUPAC8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCOc1ccc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)cc1
InChIInChI=1S/C21H16BrFN2O2/c1-27-13-4-2-11(3-5-13)12-8-21(9-12)19-14-6-15(22)16(23)7-17(14)24-10-18(19)25-20(21)26/h2-7,10,12H,8-9H2,1H3,(H,25,26)
InChIKeyFGHUHMGNPFDYIL-UHFFFAOYSA-N
MW427.27 g/mol
LogP4.91
Rot. Bonds2

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

8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (PubChem CID 146211534) has the molecular formula C21H16BrFN2O2 and a molecular weight of 427.27 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.

Molecular Properties

Compound Name8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
PubChem CID146211534
Molecular FormulaC21H16BrFN2O2
Molecular Weight427.27 g/mol
Exact Mass426.04
IUPAC Name8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
SMILESCOc1ccc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)cc1
InChIInChI=1S/C21H16BrFN2O2/c1-27-13-4-2-11(3-5-13)12-8-21(9-12)19-14-6-15(22)16(23)7-17(14)24-10-18(19)25-20(21)26/h2-7,10,12H,8-9H2,1H3,(H,25,26)
InChIKeyFGHUHMGNPFDYIL-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[4-[2-(5-bromo-1H-indol-3-yl)acetyl]-2-oxopiperazin-1-yl]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 172454228
(2S)-2-[[2-[[2-(5-bromo-1H-indol-3-yl)acetyl]-(cyclohexylmethyl)amino]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide
CID 172454931
2-[[2-[[2-(5-bromo-1H-indol-3-yl)acetyl]-(cyclohexylmethyl)amino]acetyl]amino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-propanamide
CID 176457181
6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 1261404
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(1-methylindol-3-yl)acetamide
CID 15995311
4-(5-bromoindol-1-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pentanamide
CID 91070223
4-(5-bromoindol-1-yl)-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]butanamide
CID 91235704
6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678570
2-[6-bromo-2-(4-fluoro-3-methoxyphenyl)-4-methylquinolin-3-yl]-N-propan-2-ylacetamide
CID 140224272
2-[6-bromo-2-(4-fluoro-3-methoxyphenyl)quinolin-3-yl]-N-propan-2-ylacetamide
CID 140224299
8'-Bromo-7'-fluoro-1-(2-methoxyphenyl)-3'-methylspiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-2'-one
CID 146211524
8-bromo-7-fluoro-3'-(2-methoxy-4-pyridinyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one
CID 146211533

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The IUPAC name of 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one (CID 146211534) is 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one.
What is the SMILES notation for 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The canonical SMILES for 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is COc1ccc(C2CC3(C2)C(=O)Nc2cnc4cc(F)c(Br)cc4c23)cc1.
What is the InChIKey of 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
The InChIKey is FGHUHMGNPFDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2/c1-27-13-4-2-11(3-5-13)12-8-21(9-12)19-14-6-15(22)16(23)7-17(14)24-10-18(19)25-20(21)26/h2-7,10,12H,8-9H2,1H3,(H,25,26).
What are the key properties of 8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one?
8-bromo-7-fluoro-3'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one has a molecular weight of 427.27 g/mol, XLogP of 4.91, 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'-(4-methoxyphenyl)spiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-2-one is sourced from PubChem (CID 146211534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).