N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

C21H19F2N5O3 — CID 42007539

IUPACN-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N5O3/c22-17-2-1-14(11-18(17)23)25-21(29)13-26-7-9-27(10-8-26)19-3-4-20(28(30)31)16-12-24-6-5-15(16)19/h1-6,11-12H,7-10,13H2,(H,25,29)
InChIKeyCXUSLBYRDYQYNN-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.18
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (PubChem CID 42007539) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
PubChem CID42007539
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC NameN-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H19F2N5O3/c22-17-2-1-14(11-18(17)23)25-21(29)13-26-7-9-27(10-8-26)19-3-4-20(28(30)31)16-12-24-6-5-15(16)19/h1-6,11-12H,7-10,13H2,(H,25,29)
InChIKeyCXUSLBYRDYQYNN-UHFFFAOYSA-N
XLogP3.18
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.18
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-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 25360806
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (CID 42007539) is N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The InChIKey is CXUSLBYRDYQYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c22-17-2-1-14(11-18(17)23)25-21(29)13-26-7-9-27(10-8-26)19-3-4-20(28(30)31)16-12-24-6-5-15(16)19/h1-6,11-12H,7-10,13H2,(H,25,29).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide has a molecular weight of 427.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42007539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).