7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline

C19H18BrFN4O — CID 166336145

IUPAC7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline
SMILESCOc1ccnc(N2CCN(c3nccc4c(F)cc(Br)cc34)CC2)c1
InChIInChI=1S/C19H18BrFN4O/c1-26-14-2-4-22-18(12-14)24-6-8-25(9-7-24)19-16-10-13(20)11-17(21)15(16)3-5-23-19/h2-5,10-12H,6-9H2,1H3
InChIKeyIVSZTQLEODCXNX-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.87
Rot. Bonds3

About 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline

7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline (PubChem CID 166336145) has the molecular formula C19H18BrFN4O and a molecular weight of 417.28 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline
PubChem CID166336145
Molecular FormulaC19H18BrFN4O
Molecular Weight417.28 g/mol
Exact Mass416.06
IUPAC Name7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline
SMILESCOc1ccnc(N2CCN(c3nccc4c(F)cc(Br)cc34)CC2)c1
InChIInChI=1S/C19H18BrFN4O/c1-26-14-2-4-22-18(12-14)24-6-8-25(9-7-24)19-16-10-13(20)11-17(21)15(16)3-5-23-19/h2-5,10-12H,6-9H2,1H3
InChIKeyIVSZTQLEODCXNX-UHFFFAOYSA-N
XLogP3.87
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline with MolForge

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Related Compounds

1-ethyl-3-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]pyrazin-2-one
CID 146125355
1-[2-(2,3-difluorophenyl)ethyl]-4-(4-methoxy-2-pyridinyl)piperazine
CID 136529893
1-(4-methoxy-2-pyridinyl)pyrrolidin-3-amine
CID 83618665
4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460365
4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 166601791
2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 119877691
[4-[[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol
CID 110008942
1-(4-methoxy-2-pyridinyl)-4-(2-pyridin-4-ylethyl)piperazine
CID 122158640
4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
CID 166601581
6-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline
CID 87020711
2-amino-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670166
1-(4-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 23155942

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline?
The IUPAC name of 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline (CID 166336145) is 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline is COc1ccnc(N2CCN(c3nccc4c(F)cc(Br)cc34)CC2)c1.
What is the InChIKey of 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline?
The InChIKey is IVSZTQLEODCXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O/c1-26-14-2-4-22-18(12-14)24-6-8-25(9-7-24)19-16-10-13(20)11-17(21)15(16)3-5-23-19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline?
7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline has a molecular weight of 417.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 166336145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).