1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione

C24H28FN3O2 — CID 3982950

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H28FN3O2/c25-21-8-3-4-9-22(21)26-14-16-27(17-15-26)23(29)10-5-11-24(30)28-13-12-19-6-1-2-7-20(19)18-28/h1-4,6-9H,5,10-18H2
InChIKeyRFCNKIAEKMSBGI-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.23
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione (PubChem CID 3982950) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
PubChem CID3982950
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H28FN3O2/c25-21-8-3-4-9-22(21)26-14-16-27(17-15-26)23(29)10-5-11-24(30)28-13-12-19-6-1-2-7-20(19)18-28/h1-4,6-9H,5,10-18H2
InChIKeyRFCNKIAEKMSBGI-UHFFFAOYSA-N
XLogP3.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 22029307
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029300
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7341459
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 18106218
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
10-[4-[4-(2-fluorophenyl)piperazin-1-yl]-4-oxobutyl]acridin-9-one
CID 22330323
3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029331
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione (CID 3982950) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCc2ccccc2C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione?
The InChIKey is RFCNKIAEKMSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-21-8-3-4-9-22(21)26-14-16-27(17-15-26)23(29)10-5-11-24(30)28-13-12-19-6-1-2-7-20(19)18-28/h1-4,6-9H,5,10-18H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione has a molecular weight of 409.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 3982950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).