2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C17H18FN3O4 — CID 134807998

IUPAC2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOCCN1CCOc2nc(-c3cc(F)ccc3OC)ncc2C1=O
InChIInChI=1S/C17H18FN3O4/c1-23-7-5-21-6-8-25-16-13(17(21)22)10-19-15(20-16)12-9-11(18)3-4-14(12)24-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWDMOHWHRTIKLCO-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.77
Rot. Bonds5

About 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134807998) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134807998
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOCCN1CCOc2nc(-c3cc(F)ccc3OC)ncc2C1=O
InChIInChI=1S/C17H18FN3O4/c1-23-7-5-21-6-8-25-16-13(17(21)22)10-19-15(20-16)12-9-11(18)3-4-14(12)24-2/h3-4,9-10H,5-8H2,1-2H3
InChIKeyWDMOHWHRTIKLCO-UHFFFAOYSA-N
XLogP1.77
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134807998) is 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COCCN1CCOc2nc(-c3cc(F)ccc3OC)ncc2C1=O.
What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is WDMOHWHRTIKLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-23-7-5-21-6-8-25-16-13(17(21)22)10-19-15(20-16)12-9-11(18)3-4-14(12)24-2/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 347.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).