4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one

C23H22FN3O2 — CID 67626377

IUPAC4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one
SMILESC=C1NC(=O)c2ccc(N3CCC(c4noc5cc(F)ccc45)CC3)c(CC)c21
InChIInChI=1S/C23H22FN3O2/c1-3-16-19(7-6-18-21(16)13(2)25-23(18)28)27-10-8-14(9-11-27)22-17-5-4-15(24)12-20(17)29-26-22/h4-7,12,14H,2-3,8-11H2,1H3,(H,25,28)
InChIKeyLJKQQTBTZCBOOA-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.63
Rot. Bonds3

About 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one

4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one (PubChem CID 67626377) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one
PubChem CID67626377
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one
SMILESC=C1NC(=O)c2ccc(N3CCC(c4noc5cc(F)ccc45)CC3)c(CC)c21
InChIInChI=1S/C23H22FN3O2/c1-3-16-19(7-6-18-21(16)13(2)25-23(18)28)27-10-8-14(9-11-27)22-17-5-4-15(24)12-20(17)29-26-22/h4-7,12,14H,2-3,8-11H2,1H3,(H,25,28)
InChIKeyLJKQQTBTZCBOOA-UHFFFAOYSA-N
XLogP4.63
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one with MolForge

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Related Compounds

5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-methoxyisoindole-1,3-dione;hydrochloride
CID 67559349
(E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione
CID 67558933
4-chloro-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 138038811
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]isoindole-1,3-dione
CID 131719738
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
CID 67593388
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67655716
6-fluoro-3-[1-(3-methoxy-4-methyl-2-propoxyphenyl)piperidin-4-yl]-1,2-benzoxazole
CID 57303749
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
acetaldehyde;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole
CID 158743343
3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 155980403

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one?
The IUPAC name of 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one (CID 67626377) is 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one?
The canonical SMILES for 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one is C=C1NC(=O)c2ccc(N3CCC(c4noc5cc(F)ccc45)CC3)c(CC)c21.
What is the InChIKey of 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one?
The InChIKey is LJKQQTBTZCBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-3-16-19(7-6-18-21(16)13(2)25-23(18)28)27-10-8-14(9-11-27)22-17-5-4-15(24)12-20(17)29-26-22/h4-7,12,14H,2-3,8-11H2,1H3,(H,25,28).
What are the key properties of 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one?
4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one has a molecular weight of 391.45 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 67626377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).