4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C17H13FN2O2 — CID 155490386

IUPAC4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-19-10-15-13-3-1-2-4-14(13)16(21)20-17(15)22/h1-8,10H,9H2,(H2,20,21,22)/b19-10+
InChIKeyNWYQIBBLVMGOLD-VXLYETTFSA-N
MW296.30 g/mol
LogP2.99
Rot. Bonds3

About 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one

4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 155490386) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID155490386
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-19-10-15-13-3-1-2-4-14(13)16(21)20-17(15)22/h1-8,10H,9H2,(H2,20,21,22)/b19-10+
InChIKeyNWYQIBBLVMGOLD-VXLYETTFSA-N
XLogP2.99
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 155490386) is 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is NWYQIBBLVMGOLD-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-19-10-15-13-3-1-2-4-14(13)16(21)20-17(15)22/h1-8,10H,9H2,(H2,20,21,22)/b19-10+.
What are the key properties of 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 296.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyliminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 155490386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).