1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C27H29FN2O3 — CID 46014287

IUPAC1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2
InChIKeyVKGQATDSZHLVSF-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.40
Rot. Bonds11

About 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 46014287) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID46014287
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2
InChIKeyVKGQATDSZHLVSF-UHFFFAOYSA-N
XLogP4.40
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 46014287) is 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CN(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1.
What is the InChIKey of 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is VKGQATDSZHLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2.
What are the key properties of 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 448.54 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 46014287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).