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

C18H15FN2O5 — CID 57389495

IUPACN-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5/c1-26-12-6-7-13-14(8-12)17(23)21(25)18(24)15(13)16(22)20-9-10-2-4-11(19)5-3-10/h2-8,15,25H,9H2,1H3,(H,20,22)
InChIKeyWMBKQYWRPPGSCC-UHFFFAOYSA-N
MW358.33 g/mol
LogP1.61
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 57389495) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID57389495
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5/c1-26-12-6-7-13-14(8-12)17(23)21(25)18(24)15(13)16(22)20-9-10-2-4-11(19)5-3-10/h2-8,15,25H,9H2,1H3,(H,20,22)
InChIKeyWMBKQYWRPPGSCC-UHFFFAOYSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 57389495) is N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is COc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is WMBKQYWRPPGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-26-12-6-7-13-14(8-12)17(23)21(25)18(24)15(13)16(22)20-9-10-2-4-11(19)5-3-10/h2-8,15,25H,9H2,1H3,(H,20,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 358.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-hydroxy-7-methoxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 57389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).