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

C31H32FN5O2 — CID 22330805

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc23)CC1
InChIInChI=1S/C31H32FN5O2/c1-39-29-13-7-6-12-28(29)35-14-18-36(19-15-35)30-24-9-3-2-8-23(24)25(22-33-30)31(38)37-20-16-34(17-21-37)27-11-5-4-10-26(27)32/h2-13,22H,14-21H2,1H3
InChIKeyGUBNDKFYDVABSL-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.67
Rot. Bonds5

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

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone (PubChem CID 22330805) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
PubChem CID22330805
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
SMILESCOc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc23)CC1
InChIInChI=1S/C31H32FN5O2/c1-39-29-13-7-6-12-28(29)35-14-18-36(19-15-35)30-24-9-3-2-8-23(24)25(22-33-30)31(38)37-20-16-34(17-21-37)27-11-5-4-10-26(27)32/h2-13,22H,14-21H2,1H3
InChIKeyGUBNDKFYDVABSL-UHFFFAOYSA-N
XLogP4.67
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 122174431
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 22334042
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
N-(4-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylisoquinoline-4-carboxamide
CID 22334009
N-(3-fluoro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 122174425
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 9034036
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
N-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinoline-4-carboxamide
CID 15991885
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174457

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone (CID 22330805) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone is COc1ccccc1N1CCN(c2ncc(C(=O)N3CCN(c4ccccc4F)CC3)c3ccccc23)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone?
The InChIKey is GUBNDKFYDVABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c1-39-29-13-7-6-12-28(29)35-14-18-36(19-15-35)30-24-9-3-2-8-23(24)25(22-33-30)31(38)37-20-16-34(17-21-37)27-11-5-4-10-26(27)32/h2-13,22H,14-21H2,1H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone has a molecular weight of 525.63 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone is sourced from PubChem (CID 22330805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).