N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide

C17H12FNO3 — CID 5100944

IUPACN-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1coc(=O)c2ccccc12
InChIInChI=1S/C17H12FNO3/c18-12-7-5-11(6-8-12)9-19-16(20)15-10-22-17(21)14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,19,20)
InChIKeyRYMOYCKNWKBOCG-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.86
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide (PubChem CID 5100944) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide
PubChem CID5100944
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC NameN-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1coc(=O)c2ccccc12
InChIInChI=1S/C17H12FNO3/c18-12-7-5-11(6-8-12)9-19-16(20)15-10-22-17(21)14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,19,20)
InChIKeyRYMOYCKNWKBOCG-UHFFFAOYSA-N
XLogP2.86
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide (CID 5100944) is N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide is O=C(NCc1ccc(F)cc1)c1coc(=O)c2ccccc12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide?
The InChIKey is RYMOYCKNWKBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-12-7-5-11(6-8-12)9-19-16(20)15-10-22-17(21)14-4-2-1-3-13(14)15/h1-8,10H,9H2,(H,19,20).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide has a molecular weight of 297.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 5100944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).