[(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol

C32H40FN3O2 — CID 66612749

About [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol

[(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol (PubChem CID 66612749) has the molecular formula C32H40FN3O2 and a molecular weight of 517.69 g/mol. Its IUPAC name is [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol.

Molecular Properties

• Compound Name: [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol
• PubChem CID: 66612749
• Molecular Formula: C32H40FN3O2
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.31
• IUPAC Name: [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol
• SMILES: C=C(C)[C@H]1CN(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3ccc(F)cc3)c2)O[C@H]1CO
• InChI: InChI=1S/C32H40FN3O2/c1-24(2)31-22-36(38-32(31)23-37)20-26-9-7-8-25(18-26)19-35(17-16-34(3)4)21-28-10-5-6-11-30(28)27-12-14-29(33)15-13-27/h5-15,18,31-32,37H,1,16-17,19-23H2,2-4H3/t31-,32+/m1/s1
• InChIKey: HTWMJBUIOFAVLL-ZWXJPIIXSA-N
• XLogP: 5.36
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol?

The IUPAC name of [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol (CID 66612749) is [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol.

What is the SMILES notation for [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol?

The canonical SMILES for [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol is C=C(C)[C@H]1CN(Cc2cccc(CN(CCN(C)C)Cc3ccccc3-c3ccc(F)cc3)c2)O[C@H]1CO.

What is the InChIKey of [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol?

The InChIKey is HTWMJBUIOFAVLL-ZWXJPIIXSA-N. The full InChI is InChI=1S/C32H40FN3O2/c1-24(2)31-22-36(38-32(31)23-37)20-26-9-7-8-25(18-26)19-35(17-16-34(3)4)21-28-10-5-6-11-30(28)27-12-14-29(33)15-13-27/h5-15,18,31-32,37H,1,16-17,19-23H2,2-4H3/t31-,32+/m1/s1.

What are the key properties of [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol?

[(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol has a molecular weight of 517.69 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-[[3-[[2-(dimethylamino)ethyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-4-prop-1-en-2-yl-1,2-oxazolidin-5-yl]methanol is sourced from PubChem (CID 66612749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).