[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone

C28H28FN7O — CID 122174457

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28FN7O/c29-21-6-8-22(9-7-21)33-12-16-35(17-13-33)27(37)25-20-32-26(24-5-2-1-4-23(24)25)34-14-18-36(19-15-34)28-30-10-3-11-31-28/h1-11,20H,12-19H2
InChIKeyOSSNVTDZRFHSNG-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.45
Rot. Bonds4

About [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (PubChem CID 122174457) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
PubChem CID122174457
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H28FN7O/c29-21-6-8-22(9-7-21)33-12-16-35(17-13-33)27(37)25-20-32-26(24-5-2-1-4-23(24)25)34-14-18-36(19-15-34)28-30-10-3-11-31-28/h1-11,20H,12-19H2
InChIKeyOSSNVTDZRFHSNG-UHFFFAOYSA-N
XLogP3.45
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 22334042
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
[4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazin-1-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42691070
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 22422387

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (CID 122174457) is [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The InChIKey is OSSNVTDZRFHSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c29-21-6-8-22(9-7-21)33-12-16-35(17-13-33)27(37)25-20-32-26(24-5-2-1-4-23(24)25)34-14-18-36(19-15-34)28-30-10-3-11-31-28/h1-11,20H,12-19H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone has a molecular weight of 497.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is sourced from PubChem (CID 122174457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).