1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

C20H22FN3O5 — CID 40839250

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NC[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1OC
InChIInChI=1S/C20H22FN3O5/c1-27-17-8-3-13(9-18(17)28-2)10-22-19(25)23-11-16-12-24(20(26)29-16)15-6-4-14(21)5-7-15/h3-9,16H,10-12H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyDLYLHGOCWFFGPH-MRXNPFEDSA-N
MW403.41 g/mol
LogP2.67
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (PubChem CID 40839250) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
PubChem CID40839250
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
SMILESCOc1ccc(CNC(=O)NC[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1OC
InChIInChI=1S/C20H22FN3O5/c1-27-17-8-3-13(9-18(17)28-2)10-22-19(25)23-11-16-12-24(20(26)29-16)15-6-4-14(21)5-7-15/h3-9,16H,10-12H2,1-2H3,(H2,22,23,25)/t16-/m1/s1
InChIKeyDLYLHGOCWFFGPH-MRXNPFEDSA-N
XLogP2.67
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea (CID 40839250) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is COc1ccc(CNC(=O)NC[C@@H]2CN(c3ccc(F)cc3)C(=O)O2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
The InChIKey is DLYLHGOCWFFGPH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-27-17-8-3-13(9-18(17)28-2)10-22-19(25)23-11-16-12-24(20(26)29-16)15-6-4-14(21)5-7-15/h3-9,16H,10-12H2,1-2H3,(H2,22,23,25)/t16-/m1/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea has a molecular weight of 403.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(5R)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]urea is sourced from PubChem (CID 40839250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).