N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide

C17H17FN2O3 — CID 97012039

IUPACN-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)N[C@H]1CCCc2occc21
InChIInChI=1S/C17H17FN2O3/c18-12-6-4-11(5-7-12)10-19-16(21)17(22)20-14-2-1-3-15-13(14)8-9-23-15/h4-9,14H,1-3,10H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyQHVZVYFMCJYBPI-AWEZNQCLSA-N
MW316.33 g/mol
LogP2.23
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide (PubChem CID 97012039) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide
PubChem CID97012039
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)N[C@H]1CCCc2occc21
InChIInChI=1S/C17H17FN2O3/c18-12-6-4-11(5-7-12)10-19-16(21)17(22)20-14-2-1-3-15-13(14)8-9-23-15/h4-9,14H,1-3,10H2,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyQHVZVYFMCJYBPI-AWEZNQCLSA-N
XLogP2.23
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide (CID 97012039) is N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)N[C@H]1CCCc2occc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide?
The InChIKey is QHVZVYFMCJYBPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-12-6-4-11(5-7-12)10-19-16(21)17(22)20-14-2-1-3-15-13(14)8-9-23-15/h4-9,14H,1-3,10H2,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide has a molecular weight of 316.33 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]oxamide is sourced from PubChem (CID 97012039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).