2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

C17H18FN3O4 — CID 42216036

IUPAC2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1coc(COc2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O4/c18-11-4-6-12(7-5-11)24-10-15-20-14(9-25-15)17(23)21-13-3-1-2-8-19-16(13)22/h4-7,9,13H,1-3,8,10H2,(H,19,22)(H,21,23)/t13-/m0/s1
InChIKeyHJGYVZOAFSDJAK-ZDUSSCGKSA-N
MW347.35 g/mol
LogP1.79
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 42216036) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID42216036
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1coc(COc2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O4/c18-11-4-6-12(7-5-11)24-10-15-20-14(9-25-15)17(23)21-13-3-1-2-8-19-16(13)22/h4-7,9,13H,1-3,8,10H2,(H,19,22)(H,21,23)/t13-/m0/s1
InChIKeyHJGYVZOAFSDJAK-ZDUSSCGKSA-N
XLogP1.79
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide (CID 42216036) is 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide is O=C(N[C@H]1CCCCNC1=O)c1coc(COc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is HJGYVZOAFSDJAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-11-4-6-12(7-5-11)24-10-15-20-14(9-25-15)17(23)21-13-3-1-2-8-19-16(13)22/h4-7,9,13H,1-3,8,10H2,(H,19,22)(H,21,23)/t13-/m0/s1.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42216036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).