5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole

C27H30N4O4 — CID 166197592

IUPAC5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CN3CCCN(Cc4ncc(-c5ccc(OC)cc5)o4)CC3)o2)cc1
InChIInChI=1S/C27H30N4O4/c1-32-22-8-4-20(5-9-22)24-16-28-26(34-24)18-30-12-3-13-31(15-14-30)19-27-29-17-25(35-27)21-6-10-23(33-2)11-7-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3
InChIKeyFMJJVOQLNBNQNG-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.72
Rot. Bonds8

About 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole

5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole (PubChem CID 166197592) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole
PubChem CID166197592
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc(-c2cnc(CN3CCCN(Cc4ncc(-c5ccc(OC)cc5)o4)CC3)o2)cc1
InChIInChI=1S/C27H30N4O4/c1-32-22-8-4-20(5-9-22)24-16-28-26(34-24)18-30-12-3-13-31(15-14-30)19-27-29-17-25(35-27)21-6-10-23(33-2)11-7-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3
InChIKeyFMJJVOQLNBNQNG-UHFFFAOYSA-N
XLogP4.72
TPSA77.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole (CID 166197592) is 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole is COc1ccc(-c2cnc(CN3CCCN(Cc4ncc(-c5ccc(OC)cc5)o4)CC3)o2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
The InChIKey is FMJJVOQLNBNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-32-22-8-4-20(5-9-22)24-16-28-26(34-24)18-30-12-3-13-31(15-14-30)19-27-29-17-25(35-27)21-6-10-23(33-2)11-7-21/h4-11,16-17H,3,12-15,18-19H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole?
5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole has a molecular weight of 474.56 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[[4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 166197592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).