3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one

C22H31FN2O3 — CID 42598828

IUPAC3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIInChI=1S/C22H31FN2O3/c1-4-27-17-5-9-22(3,10-6-17)24-11-7-16(8-12-24)25-19-14-15(2)13-18(23)20(19)28-21(25)26/h13-14,16-17H,4-12H2,1-3H3
InChIKeyXSDXQFXBUOFSAB-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.42
Rot. Bonds4

About 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one

3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one (PubChem CID 42598828) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one
PubChem CID42598828
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one
SMILESCCOC1CCC(C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1
InChIInChI=1S/C22H31FN2O3/c1-4-27-17-5-9-22(3,10-6-17)24-11-7-16(8-12-24)25-19-14-15(2)13-18(23)20(19)28-21(25)26/h13-14,16-17H,4-12H2,1-3H3
InChIKeyXSDXQFXBUOFSAB-UHFFFAOYSA-N
XLogP4.42
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one (CID 42598828) is 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one is CCOC1CCC(C)(N2CCC(n3c(=O)oc4c(F)cc(C)cc43)CC2)CC1.
What is the InChIKey of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is XSDXQFXBUOFSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-4-27-17-5-9-22(3,10-6-17)24-11-7-16(8-12-24)25-19-14-15(2)13-18(23)20(19)28-21(25)26/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one?
3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 390.50 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-7-fluoro-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 42598828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).