8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one

C22H26BrN3O2 — CID 21242981

IUPAC8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCCCN3CCN(c4ccccc4)CC3)ccc(Br)c2N1
InChIInChI=1S/C22H26BrN3O2/c23-19-8-9-20(18-7-10-21(27)24-22(18)19)28-16-4-11-25-12-14-26(15-13-25)17-5-2-1-3-6-17/h1-3,5-6,8-9H,4,7,10-16H2,(H,24,27)
InChIKeyLIZZHTDSPCYTGC-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.92
Rot. Bonds6

About 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one

8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 21242981) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID21242981
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OCCCN3CCN(c4ccccc4)CC3)ccc(Br)c2N1
InChIInChI=1S/C22H26BrN3O2/c23-19-8-9-20(18-7-10-21(27)24-22(18)19)28-16-4-11-25-12-14-26(15-13-25)17-5-2-1-3-6-17/h1-3,5-6,8-9H,4,7,10-16H2,(H,24,27)
InChIKeyLIZZHTDSPCYTGC-UHFFFAOYSA-N
XLogP3.92
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one;dihydrochloride
CID 24845907
8-[5-(4-phenylpiperazin-1-yl)pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 21243031
6-chloro-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899492
5-[3-[4-(3-fluorophenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899529
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073818
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031
4-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 132601710
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 23291101
5-[3-(4-benzylpiperidin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 3060986
1-[3-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)oxy]propyl]-4-phenylpiperazine
CID 3060439
8-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 14014460

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 21242981) is 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OCCCN3CCN(c4ccccc4)CC3)ccc(Br)c2N1.
What is the InChIKey of 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LIZZHTDSPCYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c23-19-8-9-20(18-7-10-21(27)24-22(18)19)28-16-4-11-25-12-14-26(15-13-25)17-5-2-1-3-6-17/h1-3,5-6,8-9H,4,7,10-16H2,(H,24,27).
What are the key properties of 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one?
8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 444.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 21242981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).