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

C29H29FN6O — CID 126476890

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H29FN6O/c30-25-9-3-4-10-26(25)33-13-19-36(20-14-33)29(37)24-21-32-28(23-8-2-1-7-22(23)24)35-17-15-34(16-18-35)27-11-5-6-12-31-27/h1-12,21H,13-20H2
InChIKeyNBQZSDZPYPSKIG-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.06
Rot. Bonds4

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

[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (PubChem CID 126476890) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
PubChem CID126476890
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESO=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H29FN6O/c30-25-9-3-4-10-26(25)33-13-19-36(20-14-33)29(37)24-21-32-28(23-8-2-1-7-22(23)24)35-17-15-34(16-18-35)27-11-5-6-12-31-27/h1-12,21H,13-20H2
InChIKeyNBQZSDZPYPSKIG-UHFFFAOYSA-N
XLogP4.06
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
[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]-quinolin-4-ylmethanone
CID 110694885
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
[4-(2-fluorophenyl)piperazin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84571000
4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-quinolin-2-one
CID 18104771
[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 5052677
[2-(cyclopropylamino)-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 84574137

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone (CID 126476890) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is O=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The InChIKey is NBQZSDZPYPSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c30-25-9-3-4-10-26(25)33-13-19-36(20-14-33)29(37)24-21-32-28(23-8-2-1-7-22(23)24)35-17-15-34(16-18-35)27-11-5-6-12-31-27/h1-12,21H,13-20H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone has a molecular weight of 496.59 g/mol, XLogP of 4.06, 4 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-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone is sourced from PubChem (CID 126476890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).