3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid

C19H25N3O6 — CID 171317391

IUPAC3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
SMILESCN(C)CC1COCCN(c2noc(-c3ccccc3)c2C(=O)O)C1.O=CO
InChIInChI=1S/C18H23N3O4.CH2O2/c1-20(2)10-13-11-21(8-9-24-12-13)17-15(18(22)23)16(25-19-17)14-6-4-3-5-7-14;2-1-3/h3-7,13H,8-12H2,1-2H3,(H,22,23);1H,(H,2,3)
InChIKeyIEXSIRNPTNBJHL-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.75
Rot. Bonds5

About 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid

3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid (PubChem CID 171317391) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
PubChem CID171317391
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
SMILESCN(C)CC1COCCN(c2noc(-c3ccccc3)c2C(=O)O)C1.O=CO
InChIInChI=1S/C18H23N3O4.CH2O2/c1-20(2)10-13-11-21(8-9-24-12-13)17-15(18(22)23)16(25-19-17)14-6-4-3-5-7-14;2-1-3/h3-7,13H,8-12H2,1-2H3,(H,22,23);1H,(H,2,3)
InChIKeyIEXSIRNPTNBJHL-UHFFFAOYSA-N
XLogP1.75
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid?
The IUPAC name of 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid (CID 171317391) is 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid.
What is the SMILES notation for 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid?
The canonical SMILES for 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid is CN(C)CC1COCCN(c2noc(-c3ccccc3)c2C(=O)O)C1.O=CO.
What is the InChIKey of 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid?
The InChIKey is IEXSIRNPTNBJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.CH2O2/c1-20(2)10-13-11-21(8-9-24-12-13)17-15(18(22)23)16(25-19-17)14-6-4-3-5-7-14;2-1-3/h3-7,13H,8-12H2,1-2H3,(H,22,23);1H,(H,2,3).
What are the key properties of 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid?
3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid has a molecular weight of 391.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid is sourced from PubChem (CID 171317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).