2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone

C35H44FN3O5 — CID 171579668

IUPAC2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone
SMILESCCN(C)Cc1oc(N2CC(CC)(OC)C2)nc1C(=O)Cc1cc(F)c(OC2CC3CC(C3)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H44FN3O5/c1-5-35(41-4)21-39(22-35)34-37-32(31(44-34)19-38(3)6-2)29(40)17-26-16-28(36)33(43-27-14-24-12-25(13-24)15-27)30(18-26)42-20-23-10-8-7-9-11-23/h7-11,16,18,24-25,27H,5-6,12-15,17,19-22H2,1-4H3
InChIKeyMYJPMKRNGUDYIR-UHFFFAOYSA-N
MW605.75 g/mol
LogP6.45
Rot. Bonds14

About 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone

2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone (PubChem CID 171579668) has the molecular formula C35H44FN3O5 and a molecular weight of 605.75 g/mol. Its IUPAC name is 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone
PubChem CID171579668
Molecular FormulaC35H44FN3O5
Molecular Weight605.75 g/mol
Exact Mass605.33
IUPAC Name2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone
SMILESCCN(C)Cc1oc(N2CC(CC)(OC)C2)nc1C(=O)Cc1cc(F)c(OC2CC3CC(C3)C2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H44FN3O5/c1-5-35(41-4)21-39(22-35)34-37-32(31(44-34)19-38(3)6-2)29(40)17-26-16-28(36)33(43-27-14-24-12-25(13-24)15-27)30(18-26)42-20-23-10-8-7-9-11-23/h7-11,16,18,24-25,27H,5-6,12-15,17,19-22H2,1-4H3
InChIKeyMYJPMKRNGUDYIR-UHFFFAOYSA-N
XLogP6.45
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone (CID 171579668) is 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone is CCN(C)Cc1oc(N2CC(CC)(OC)C2)nc1C(=O)Cc1cc(F)c(OC2CC3CC(C3)C2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone?
The InChIKey is MYJPMKRNGUDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN3O5/c1-5-35(41-4)21-39(22-35)34-37-32(31(44-34)19-38(3)6-2)29(40)17-26-16-28(36)33(43-27-14-24-12-25(13-24)15-27)30(18-26)42-20-23-10-8-7-9-11-23/h7-11,16,18,24-25,27H,5-6,12-15,17,19-22H2,1-4H3.
What are the key properties of 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone?
2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone has a molecular weight of 605.75 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-phenylmethoxyphenyl]-1-[2-(3-ethyl-3-methoxyazetidin-1-yl)-5-[[ethyl(methyl)amino]methyl]-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 171579668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).