2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide

C21H20FN3O3 — CID 9091953

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-14(26)25-11-10-16-4-2-3-5-18(16)19(25)13-21(28)24-23-20(27)12-15-6-8-17(22)9-7-15/h2-11,19H,12-13H2,1H3,(H,23,27)(H,24,28)/t19-/m1/s1
InChIKeyUYDJEWYSLOUOMD-LJQANCHMSA-N
MW381.41 g/mol
LogP2.48
Rot. Bonds4

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide (PubChem CID 9091953) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
PubChem CID9091953
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3/c1-14(26)25-11-10-16-4-2-3-5-18(16)19(25)13-21(28)24-23-20(27)12-15-6-8-17(22)9-7-15/h2-11,19H,12-13H2,1H3,(H,23,27)(H,24,28)/t19-/m1/s1
InChIKeyUYDJEWYSLOUOMD-LJQANCHMSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-1H-pyrrole-2-carbohydrazide
CID 78818003
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-3-chlorobenzohydrazide
CID 9086679
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 51546082
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide (CID 9091953) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide?
The InChIKey is UYDJEWYSLOUOMD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-14(26)25-11-10-16-4-2-3-5-18(16)19(25)13-21(28)24-23-20(27)12-15-6-8-17(22)9-7-15/h2-11,19H,12-13H2,1H3,(H,23,27)(H,24,28)/t19-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide has a molecular weight of 381.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide is sourced from PubChem (CID 9091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).