4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H19FN4O3 — CID 67438407

IUPAC4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC1CN(c2ccc(OCc3ccccc3)c(F)c2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C21H19FN4O3/c1-13-10-26(21(27)18-19(23)24-12-25-20(18)29-13)15-7-8-17(16(22)9-15)28-11-14-5-3-2-4-6-14/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25)
InChIKeyOCTGRHNWRLMMFY-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.20
Rot. Bonds4

About 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 67438407) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID67438407
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCC1CN(c2ccc(OCc3ccccc3)c(F)c2)C(=O)c2c(N)ncnc2O1
InChIInChI=1S/C21H19FN4O3/c1-13-10-26(21(27)18-19(23)24-12-25-20(18)29-13)15-7-8-17(16(22)9-15)28-11-14-5-3-2-4-6-14/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25)
InChIKeyOCTGRHNWRLMMFY-UHFFFAOYSA-N
XLogP3.20
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 67438407) is 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CC1CN(c2ccc(OCc3ccccc3)c(F)c2)C(=O)c2c(N)ncnc2O1.
What is the InChIKey of 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is OCTGRHNWRLMMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-10-26(21(27)18-19(23)24-12-25-20(18)29-13)15-7-8-17(16(22)9-15)28-11-14-5-3-2-4-6-14/h2-9,12-13H,10-11H2,1H3,(H2,23,24,25).
What are the key properties of 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 394.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-fluoro-4-phenylmethoxyphenyl)-8-methyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 67438407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).