5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one

C18H19FN4O3 — CID 170909441

IUPAC5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
SMILESCn1cc(CNc2nc3ccc(OC/C(=C/F)CN)cc3o2)ccc1=O
InChIInChI=1S/C18H19FN4O3/c1-23-10-12(2-5-17(23)24)9-21-18-22-15-4-3-14(6-16(15)26-18)25-11-13(7-19)8-20/h2-7,10H,8-9,11,20H2,1H3,(H,21,22)/b13-7+
InChIKeyLWHALPOXHLDMDO-NTUHNPAUSA-N
MW358.37 g/mol
LogP2.33
Rot. Bonds7

About 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one

5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 170909441) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
PubChem CID170909441
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
SMILESCn1cc(CNc2nc3ccc(OC/C(=C/F)CN)cc3o2)ccc1=O
InChIInChI=1S/C18H19FN4O3/c1-23-10-12(2-5-17(23)24)9-21-18-22-15-4-3-14(6-16(15)26-18)25-11-13(7-19)8-20/h2-7,10H,8-9,11,20H2,1H3,(H,21,22)/b13-7+
InChIKeyLWHALPOXHLDMDO-NTUHNPAUSA-N
XLogP2.33
TPSA95.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one (CID 170909441) is 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one is Cn1cc(CNc2nc3ccc(OC/C(=C/F)CN)cc3o2)ccc1=O.
What is the InChIKey of 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is LWHALPOXHLDMDO-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-23-10-12(2-5-17(23)24)9-21-18-22-15-4-3-14(6-16(15)26-18)25-11-13(7-19)8-20/h2-7,10H,8-9,11,20H2,1H3,(H,21,22)/b13-7+.
What are the key properties of 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one?
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 358.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 170909441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).