6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol

C22H23BrFN3O — CID 58064240

IUPAC6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
SMILESCc1ccc2c(N3CCN(CCc4c(F)ccc(Br)c4O)CC3)cccc2n1
InChIInChI=1S/C22H23BrFN3O/c1-15-5-6-17-20(25-15)3-2-4-21(17)27-13-11-26(12-14-27)10-9-16-19(24)8-7-18(23)22(16)28/h2-8,28H,9-14H2,1H3
InChIKeyBFAZJFUXGKLTSD-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.52
Rot. Bonds4

About 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol

6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol (PubChem CID 58064240) has the molecular formula C22H23BrFN3O and a molecular weight of 444.35 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
PubChem CID58064240
Molecular FormulaC22H23BrFN3O
Molecular Weight444.35 g/mol
Exact Mass443.10
IUPAC Name6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol
SMILESCc1ccc2c(N3CCN(CCc4c(F)ccc(Br)c4O)CC3)cccc2n1
InChIInChI=1S/C22H23BrFN3O/c1-15-5-6-17-20(25-15)3-2-4-21(17)27-13-11-26(12-14-27)10-9-16-19(24)8-7-18(23)22(16)28/h2-8,28H,9-14H2,1H3
InChIKeyBFAZJFUXGKLTSD-UHFFFAOYSA-N
XLogP4.52
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[2-(5-bromo-2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444350
5-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 91453986
2-[4-fluoro-3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-5-methyl-3,4-dihydropyrazole-3-carbaldehyde
CID 174516355
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355
7-fluoro-N-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-2,4-dihydro-1H-imidazo[5,1-c][1,4]benzoxazine-3-carboxamide
CID 143193443
7-fluoro-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-imidazo[5,1-c][1,4]benzoxazine-3-carbonitrile;dihydrochloride
CID 66685009
5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608442
3-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-3a,4-dihydro-3H-triazolo[5,1-c][1,4]benzoxazine
CID 143193470
benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
CID 68868420
2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide
CID 174516344
azane;6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]triazolo[1,5-a]quinoline-3-carboxylic acid
CID 173008107
5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608443

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol?
The IUPAC name of 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol (CID 58064240) is 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol.
What is the SMILES notation for 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol?
The canonical SMILES for 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol is Cc1ccc2c(N3CCN(CCc4c(F)ccc(Br)c4O)CC3)cccc2n1.
What is the InChIKey of 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol?
The InChIKey is BFAZJFUXGKLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O/c1-15-5-6-17-20(25-15)3-2-4-21(17)27-13-11-26(12-14-27)10-9-16-19(24)8-7-18(23)22(16)28/h2-8,28H,9-14H2,1H3.
What are the key properties of 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol?
6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol has a molecular weight of 444.35 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-2-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenol is sourced from PubChem (CID 58064240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).