1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one

C16H23FN2O3 — CID 155704307

IUPAC1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one
SMILESCCCCCOc1cc(N2CCCNC2=O)c(F)cc1OC
InChIInChI=1S/C16H23FN2O3/c1-3-4-5-9-22-15-11-13(12(17)10-14(15)21-2)19-8-6-7-18-16(19)20/h10-11H,3-9H2,1-2H3,(H,18,20)
InChIKeyBOTNJWGYUHWDRG-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.32
Rot. Bonds7

About 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one

1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one (PubChem CID 155704307) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one
PubChem CID155704307
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one
SMILESCCCCCOc1cc(N2CCCNC2=O)c(F)cc1OC
InChIInChI=1S/C16H23FN2O3/c1-3-4-5-9-22-15-11-13(12(17)10-14(15)21-2)19-8-6-7-18-16(19)20/h10-11H,3-9H2,1-2H3,(H,18,20)
InChIKeyBOTNJWGYUHWDRG-UHFFFAOYSA-N
XLogP3.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.32
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 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one?
The IUPAC name of 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one (CID 155704307) is 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one is CCCCCOc1cc(N2CCCNC2=O)c(F)cc1OC.
What is the InChIKey of 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one?
The InChIKey is BOTNJWGYUHWDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-3-4-5-9-22-15-11-13(12(17)10-14(15)21-2)19-8-6-7-18-16(19)20/h10-11H,3-9H2,1-2H3,(H,18,20).
What are the key properties of 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one?
1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 310.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxy-5-pentoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 155704307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).