N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

C22H22FN5O3 — CID 42012098

IUPACN-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)NCc1ccccc1F
InChIInChI=1S/C22H22FN5O3/c23-19-4-2-1-3-16(19)13-25-22(29)15-26-9-11-27(12-10-26)20-5-6-21(28(30)31)18-14-24-8-7-17(18)20/h1-8,14H,9-13,15H2,(H,25,29)
InChIKeyISGZSNXSQPXWBJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.72
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (PubChem CID 42012098) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
PubChem CID42012098
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)NCc1ccccc1F
InChIInChI=1S/C22H22FN5O3/c23-19-4-2-1-3-16(19)13-25-22(29)15-26-9-11-27(12-10-26)20-5-6-21(28(30)31)18-14-24-8-7-17(18)20/h1-8,14H,9-13,15H2,(H,25,29)
InChIKeyISGZSNXSQPXWBJ-UHFFFAOYSA-N
XLogP2.72
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007539
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
N-[(2-fluorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 26553275
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 25360806
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
N-[(2-fluorophenyl)methyl]-2-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
CID 31313746

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (CID 42012098) is N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The InChIKey is ISGZSNXSQPXWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-19-4-2-1-3-16(19)13-25-22(29)15-26-9-11-27(12-10-26)20-5-6-21(28(30)31)18-14-24-8-7-17(18)20/h1-8,14H,9-13,15H2,(H,25,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide has a molecular weight of 423.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42012098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).