3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid

C19H31N3O6 — CID 154920307

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid (PubChem CID 154920307) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid
• PubChem CID: 154920307
• Molecular Formula: C19H31N3O6
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.22
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid
• SMILES: Cc1noc(C)c1CCC(=O)N1CCCN(CC2COCCO2)CC1.O=CO
• InChI: InChI=1S/C18H29N3O4.CH2O2/c1-14-17(15(2)25-19-14)4-5-18(22)21-7-3-6-20(8-9-21)12-16-13-23-10-11-24-16;2-1-3/h16H,3-13H2,1-2H3;1H,(H,2,3)
• InChIKey: REXHWMFEHNOHDY-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 105.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid (CID 154920307) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid is Cc1noc(C)c1CCC(=O)N1CCCN(CC2COCCO2)CC1.O=CO.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid?

The InChIKey is REXHWMFEHNOHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4.CH2O2/c1-14-17(15(2)25-19-14)4-5-18(22)21-7-3-6-20(8-9-21)12-16-13-23-10-11-24-16;2-1-3/h16H,3-13H2,1-2H3;1H,(H,2,3).

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid has a molecular weight of 397.47 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid is sourced from PubChem (CID 154920307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).