4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C22H21BrFN3O — CID 18436011

IUPAC4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(Br)c(F)c2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C22H21BrFN3O/c1-14-20(26-22(28)17-4-6-18(23)19(24)11-17)7-5-16-10-15(12-25-21(14)16)13-27-8-2-3-9-27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,28)
InChIKeyHCZZDEUHBPRYNH-UHFFFAOYSA-N
MW442.33 g/mol
LogP5.29
Rot. Bonds4

About 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18436011) has the molecular formula C22H21BrFN3O and a molecular weight of 442.33 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18436011
Molecular FormulaC22H21BrFN3O
Molecular Weight442.33 g/mol
Exact Mass441.09
IUPAC Name4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(Br)c(F)c2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C22H21BrFN3O/c1-14-20(26-22(28)17-4-6-18(23)19(24)11-17)7-5-16-10-15(12-25-21(14)16)13-27-8-2-3-9-27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,28)
InChIKeyHCZZDEUHBPRYNH-UHFFFAOYSA-N
XLogP5.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
4-(2-chlorophenyl)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435919
4-(4-fluorophenyl)-N-[8-methoxy-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436095
N-[3-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]-8-methylquinolin-7-yl]-4-(4-fluorophenyl)benzamide
CID 18436146
N-[3-(aminomethyl)-8-methylquinolin-7-yl]-4-(hydroxymethyl)benzamide
CID 70965995
CID 165117970
CID 165117970
N-[3-(hydroxymethyl)-8-methylquinolin-7-yl]acetamide
CID 18436184
N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
CID 18436190
N-(3-ethyl-8-methylquinolin-7-yl)-2-fluoro-4-(4-fluorophenyl)benzamide
CID 142237216
N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-thiophen-3-ylbenzamide
CID 18436196
4-bromo-N-(2-bromo-4-fluorophenyl)-3-fluorobenzamide
CID 47421840
4-(2-chlorophenyl)-N-[6-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide;hydrochloride
CID 18435917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18436011) is 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(Br)c(F)c2)ccc2cc(CN3CCCC3)cnc12.
What is the InChIKey of 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is HCZZDEUHBPRYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O/c1-14-20(26-22(28)17-4-6-18(23)19(24)11-17)7-5-16-10-15(12-25-21(14)16)13-27-8-2-3-9-27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,28).
What are the key properties of 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 442.33 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18436011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).