2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide

C16H21ClFN3O3 — CID 20968797

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C16H21ClFN3O3/c1-24-8-5-19-15(22)11-21-7-2-6-20(16(21)23)10-12-3-4-13(18)9-14(12)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22)
InChIKeyVQUXHQRPUDSVBY-UHFFFAOYSA-N
MW357.81 g/mol
LogP1.87
Rot. Bonds7

About 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide

2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 20968797) has the molecular formula C16H21ClFN3O3 and a molecular weight of 357.81 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID20968797
Molecular FormulaC16H21ClFN3O3
Molecular Weight357.81 g/mol
Exact Mass357.13
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C16H21ClFN3O3/c1-24-8-5-19-15(22)11-21-7-2-6-20(16(21)23)10-12-3-4-13(18)9-14(12)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22)
InChIKeyVQUXHQRPUDSVBY-UHFFFAOYSA-N
XLogP1.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide (CID 20968797) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1CCCN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is VQUXHQRPUDSVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O3/c1-24-8-5-19-15(22)11-21-7-2-6-20(16(21)23)10-12-3-4-13(18)9-14(12)17/h3-4,9H,2,5-8,10-11H2,1H3,(H,19,22).
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 357.81 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 20968797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).