1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea

C37H46FN3O6 — CID 69445809

IUPAC1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(CNC(=O)Nc5ccc(F)cc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C37H46FN3O6/c1-37(2)45-26-30-23-29(13-18-33(30)47-37)34-25-41(36(43)46-34)19-6-3-4-7-20-44-21-8-5-10-27-11-9-12-28(22-27)24-39-35(42)40-32-16-14-31(38)15-17-32/h9,11-18,22-23,34H,3-8,10,19-21,24-26H2,1-2H3,(H2,39,40,42)/t34-/m0/s1
InChIKeyYYVRKMOQRMTJTG-UMSFTDKQSA-N
MW647.79 g/mol
LogP7.89
Rot. Bonds16

About 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea

1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea (PubChem CID 69445809) has the molecular formula C37H46FN3O6 and a molecular weight of 647.79 g/mol. Its IUPAC name is 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea
PubChem CID69445809
Molecular FormulaC37H46FN3O6
Molecular Weight647.79 g/mol
Exact Mass647.34
IUPAC Name1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea
SMILESCC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(CNC(=O)Nc5ccc(F)cc5)c4)C(=O)O3)ccc2O1
InChIInChI=1S/C37H46FN3O6/c1-37(2)45-26-30-23-29(13-18-33(30)47-37)34-25-41(36(43)46-34)19-6-3-4-7-20-44-21-8-5-10-27-11-9-12-28(22-27)24-39-35(42)40-32-16-14-31(38)15-17-32/h9,11-18,22-23,34H,3-8,10,19-21,24-26H2,1-2H3,(H2,39,40,42)/t34-/m0/s1
InChIKeyYYVRKMOQRMTJTG-UMSFTDKQSA-N
XLogP7.89
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea (CID 69445809) is 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4cccc(CNC(=O)Nc5ccc(F)cc5)c4)C(=O)O3)ccc2O1.
What is the InChIKey of 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea?
The InChIKey is YYVRKMOQRMTJTG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H46FN3O6/c1-37(2)45-26-30-23-29(13-18-33(30)47-37)34-25-41(36(43)46-34)19-6-3-4-7-20-44-21-8-5-10-27-11-9-12-28(22-27)24-39-35(42)40-32-16-14-31(38)15-17-32/h9,11-18,22-23,34H,3-8,10,19-21,24-26H2,1-2H3,(H2,39,40,42)/t34-/m0/s1.
What are the key properties of 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea?
1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea has a molecular weight of 647.79 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[6-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]hexoxy]butyl]phenyl]methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 69445809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).