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

C18H12F4N2O4 — CID 90643922

IUPACN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H12F4N2O4/c19-11-4-1-9(2-5-11)8-23-15(25)14-12-6-3-10(18(20,21)22)7-13(12)16(26)24(28)17(14)27/h1-7,14,28H,8H2,(H,23,25)
InChIKeyKUJQXKRJIMBEPJ-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.62
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide (PubChem CID 90643922) has the molecular formula C18H12F4N2O4 and a molecular weight of 396.30 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide
PubChem CID90643922
Molecular FormulaC18H12F4N2O4
Molecular Weight396.30 g/mol
Exact Mass396.07
IUPAC NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C18H12F4N2O4/c19-11-4-1-9(2-5-11)8-23-15(25)14-12-6-3-10(18(20,21)22)7-13(12)16(26)24(28)17(14)27/h1-7,14,28H,8H2,(H,23,25)
InChIKeyKUJQXKRJIMBEPJ-UHFFFAOYSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide (CID 90643922) is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide is O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide?
The InChIKey is KUJQXKRJIMBEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O4/c19-11-4-1-9(2-5-11)8-23-15(25)14-12-6-3-10(18(20,21)22)7-13(12)16(26)24(28)17(14)27/h1-7,14,28H,8H2,(H,23,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide has a molecular weight of 396.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-(trifluoromethyl)-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 90643922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).