2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C28H28FN3O2 — CID 136577708

IUPAC2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C28H28FN3O2/c29-24-11-6-10-22(17-24)28(34)31-15-13-30(14-16-31)20-27(33)32-18-23-9-4-5-12-25(23)26(19-32)21-7-2-1-3-8-21/h1-12,17,26H,13-16,18-20H2
InChIKeyKEDMITHIAIWLRY-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.76
Rot. Bonds4

About 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 136577708) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID136577708
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C28H28FN3O2/c29-24-11-6-10-22(17-24)28(34)31-15-13-30(14-16-31)20-27(33)32-18-23-9-4-5-12-25(23)26(19-32)21-7-2-1-3-8-21/h1-12,17,26H,13-16,18-20H2
InChIKeyKEDMITHIAIWLRY-UHFFFAOYSA-N
XLogP3.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110399802
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl-(3-fluorophenyl)methanone
CID 110290825
1-[(2S)-4-(3-fluorobenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 124991694
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-fluorobenzamide
CID 110397771
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 136577708) is 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KEDMITHIAIWLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-24-11-6-10-22(17-24)28(34)31-15-13-30(14-16-31)20-27(33)32-18-23-9-4-5-12-25(23)26(19-32)21-7-2-1-3-8-21/h1-12,17,26H,13-16,18-20H2.
What are the key properties of 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 457.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 136577708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).