7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

C17H12ClFN2O4 — CID 67984418

IUPAC7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H12ClFN2O4/c18-10-3-6-12-13(7-10)16(23)21(25)17(24)14(12)15(22)20-8-9-1-4-11(19)5-2-9/h1-7,14,25H,8H2,(H,20,22)
InChIKeyMBWANSDGXAMIAB-UHFFFAOYSA-N
MW362.74 g/mol
LogP2.25
Rot. Bonds3

About 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 67984418) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID67984418
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C17H12ClFN2O4/c18-10-3-6-12-13(7-10)16(23)21(25)17(24)14(12)15(22)20-8-9-1-4-11(19)5-2-9/h1-7,14,25H,8H2,(H,20,22)
InChIKeyMBWANSDGXAMIAB-UHFFFAOYSA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389245
2-[(3,4-Dichlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10386434
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389167
N-benzyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389326
N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984681
N-[2-(4-fluorophenyl)ethyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 68048290
2-hydroxy-1,3-dioxo-N-(p-tolylmethyl)-4H-isoquinoline-4-carboxamide
CID 68048398
7-fluoro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 71596373
7-trifluoromethyl-N-(4-fluorobenzyl)-2-hydroxy-1,3-dioxo-4h-isoquinoline-4-carboxamide
CID 90643922
N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 127050441
2-[(4-Chlorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10429143

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 67984418) is 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is MBWANSDGXAMIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c18-10-3-6-12-13(7-10)16(23)21(25)17(24)14(12)15(22)20-8-9-1-4-11(19)5-2-9/h1-7,14,25H,8H2,(H,20,22).
What are the key properties of 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 362.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 67984418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).