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

C27H25FN4O2 — CID 22422387

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccccc1Nc1ncc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C27H25FN4O2/c1-34-25-9-5-4-8-24(25)30-26-22-7-3-2-6-21(22)23(18-29-26)27(33)32-16-14-31(15-17-32)20-12-10-19(28)11-13-20/h2-13,18H,14-17H2,1H3,(H,29,30)
InChIKeyAUBWLLPRCUPMNO-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.09
Rot. Bonds5

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

[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone (PubChem CID 22422387) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
PubChem CID22422387
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccccc1Nc1ncc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C27H25FN4O2/c1-34-25-9-5-4-8-24(25)30-26-22-7-3-2-6-21(22)23(18-29-26)27(33)32-16-14-31(15-17-32)20-12-10-19(28)11-13-20/h2-13,18H,14-17H2,1H3,(H,29,30)
InChIKeyAUBWLLPRCUPMNO-UHFFFAOYSA-N
XLogP5.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 122174591
(3,5-dimethylpiperidin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 15994681
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174457
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379
[5-(2-methoxyanilino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109193419
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
[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]-(2-methoxyphenyl)methanethione
CID 2216789
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 109138487
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
[5-(2-methoxyanilino)-3-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109237540

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone (CID 22422387) is [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone is COc1ccccc1Nc1ncc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The InChIKey is AUBWLLPRCUPMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-34-25-9-5-4-8-24(25)30-26-22-7-3-2-6-21(22)23(18-29-26)27(33)32-16-14-31(15-17-32)20-12-10-19(28)11-13-20/h2-13,18H,14-17H2,1H3,(H,29,30).
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone is sourced from PubChem (CID 22422387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).