8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one

C21H20BrFN2O — CID 56555826

IUPAC8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one
SMILESO=c1ccn(CN2CCCC2Cc2cccc(F)c2)c2c(Br)cccc12
InChIInChI=1S/C21H20BrFN2O/c22-19-8-2-7-18-20(26)9-11-25(21(18)19)14-24-10-3-6-17(24)13-15-4-1-5-16(23)12-15/h1-2,4-5,7-9,11-12,17H,3,6,10,13-14H2
InChIKeyJKBMAJLRFYWUMW-UHFFFAOYSA-N
MW415.31 g/mol
LogP4.57
Rot. Bonds4

About 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one

8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one (PubChem CID 56555826) has the molecular formula C21H20BrFN2O and a molecular weight of 415.31 g/mol. Its IUPAC name is 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one.

Molecular Properties

Compound Name8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one
PubChem CID56555826
Molecular FormulaC21H20BrFN2O
Molecular Weight415.31 g/mol
Exact Mass414.07
IUPAC Name8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one
SMILESO=c1ccn(CN2CCCC2Cc2cccc(F)c2)c2c(Br)cccc12
InChIInChI=1S/C21H20BrFN2O/c22-19-8-2-7-18-20(26)9-11-25(21(18)19)14-24-10-3-6-17(24)13-15-4-1-5-16(23)12-15/h1-2,4-5,7-9,11-12,17H,3,6,10,13-14H2
InChIKeyJKBMAJLRFYWUMW-UHFFFAOYSA-N
XLogP4.57
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 100842728
2-bromo-6-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166200233
(2R)-1-ethoxy-3-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 95626124
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
N-[(2-fluorophenyl)methyl]-2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-N-methylacetamide
CID 55827853
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
4-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021427
2-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-6-methylpyridine
CID 133482186
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one?
The IUPAC name of 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one (CID 56555826) is 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one.
What is the SMILES notation for 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one?
The canonical SMILES for 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one is O=c1ccn(CN2CCCC2Cc2cccc(F)c2)c2c(Br)cccc12.
What is the InChIKey of 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one?
The InChIKey is JKBMAJLRFYWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O/c22-19-8-2-7-18-20(26)9-11-25(21(18)19)14-24-10-3-6-17(24)13-15-4-1-5-16(23)12-15/h1-2,4-5,7-9,11-12,17H,3,6,10,13-14H2.
What are the key properties of 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one?
8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one has a molecular weight of 415.31 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]quinolin-4-one is sourced from PubChem (CID 56555826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).