N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol

C20H28FN3O7 — CID 144673413

About N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol

N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol (PubChem CID 144673413) has the molecular formula C20H28FN3O7 and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol.

Molecular Properties

• Compound Name: N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol
• PubChem CID: 144673413
• Molecular Formula: C20H28FN3O7
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol
• SMILES: CO.COCCN(C=O)c1noc2c(F)c(N3CCOC(C)C3)c(C3OCCO3)cc12
• InChI: InChI=1S/C19H24FN3O6.CH4O/c1-12-10-22(4-6-26-12)16-13(19-27-7-8-28-19)9-14-17(15(16)20)29-21-18(14)23(11-24)3-5-25-2;1-2/h9,11-12,19H,3-8,10H2,1-2H3;2H,1H3
• InChIKey: RACUDYAHNNKTKD-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol?

The IUPAC name of N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol (CID 144673413) is N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol.

What is the SMILES notation for N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol?

The canonical SMILES for N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol is CO.COCCN(C=O)c1noc2c(F)c(N3CCOC(C)C3)c(C3OCCO3)cc12.

What is the InChIKey of N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol?

The InChIKey is RACUDYAHNNKTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O6.CH4O/c1-12-10-22(4-6-26-12)16-13(19-27-7-8-28-19)9-14-17(15(16)20)29-21-18(14)23(11-24)3-5-25-2;1-2/h9,11-12,19H,3-8,10H2,1-2H3;2H,1H3.

What are the key properties of N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol?

N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol has a molecular weight of 441.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol is sourced from PubChem (CID 144673413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).