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

C17H14FN3O4 — CID 57389328

IUPAC7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESNc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-12-6-5-11(19)7-13(12)16(23)21(25)17(14)24/h1-7,14,25H,8,19H2,(H,20,22)
InChIKeyASPUMZATXCLVBT-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.18
Rot. Bonds3

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

7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 57389328) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID57389328
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESNc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H14FN3O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-12-6-5-11(19)7-13(12)16(23)21(25)17(14)24/h1-7,14,25H,8,19H2,(H,20,22)
InChIKeyASPUMZATXCLVBT-UHFFFAOYSA-N
XLogP1.18
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 57389328) is 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is ASPUMZATXCLVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c18-10-3-1-9(2-4-10)8-20-15(22)14-12-6-5-11(19)7-13(12)16(23)21(25)17(14)24/h1-7,14,25H,8,19H2,(H,20,22).
What are the key properties of 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 57389328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).