(2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C26H29FN2O5 — CID 129424600

About (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 129424600) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• PubChem CID: 129424600
• Molecular Formula: C26H29FN2O5
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.21
• IUPAC Name: (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
• SMILES: COc1cccc(CN(C[C@@H](O)COCc2ccco2)C[C@H]2CC(c3ccccc3F)=NO2)c1
• InChI: InChI=1S/C26H29FN2O5/c1-31-21-7-4-6-19(12-21)14-29(15-20(30)17-32-18-22-8-5-11-33-22)16-23-13-26(28-34-23)24-9-2-3-10-25(24)27/h2-12,20,23,30H,13-18H2,1H3/t20-,23-/m1/s1
• InChIKey: VPLMZDWUGMYPLQ-NFBKMPQASA-N
• XLogP: 4.00
• TPSA: 76.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The IUPAC name of (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 129424600) is (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The canonical SMILES for (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is COc1cccc(CN(C[C@@H](O)COCc2ccco2)C[C@H]2CC(c3ccccc3F)=NO2)c1.

What is the InChIKey of (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

The InChIKey is VPLMZDWUGMYPLQ-NFBKMPQASA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-31-21-7-4-6-19(12-21)14-29(15-20(30)17-32-18-22-8-5-11-33-22)16-23-13-26(28-34-23)24-9-2-3-10-25(24)27/h2-12,20,23,30H,13-18H2,1H3/t20-,23-/m1/s1.

What are the key properties of (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?

(2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 468.53 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 129424600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).