6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H15F2N3O3 — CID 134807175

IUPAC6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3cccc(O)c3)nc2OCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O3/c21-14-5-4-13(17(22)9-14)11-25-6-7-28-19-16(20(25)27)10-23-18(24-19)12-2-1-3-15(26)8-12/h1-5,8-10,26H,6-7,11H2
InChIKeyRAINXJSQAWTSBP-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.16
Rot. Bonds3

About 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134807175) has the molecular formula C20H15F2N3O3 and a molecular weight of 383.35 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134807175
Molecular FormulaC20H15F2N3O3
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3cccc(O)c3)nc2OCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O3/c21-14-5-4-13(17(22)9-14)11-25-6-7-28-19-16(20(25)27)10-23-18(24-19)12-2-1-3-15(26)8-12/h1-5,8-10,26H,6-7,11H2
InChIKeyRAINXJSQAWTSBP-UHFFFAOYSA-N
XLogP3.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,4-difluorophenyl)methyl]-2-(2,3-dimethoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810619
6-benzyl-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807681
6-(cyclopropylmethyl)-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 170995051
3-(2,4-difluorophenyl)phenol
CID 11356203
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 67267093
3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 72891391
4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183084
N-[3-(5-ethoxy-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 53330380
4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
CID 166844019
[(2S)-2-(2,4-difluorophenyl)morpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 124618948
[(2R)-2-(2,4-difluorophenyl)morpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 124618947
2-(3-hydroxyphenyl)-9-[(3S)-oxolan-3-yl]-7H-purin-8-one
CID 141219402

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134807175) is 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2cnc(-c3cccc(O)c3)nc2OCCN1Cc1ccc(F)cc1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RAINXJSQAWTSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3/c21-14-5-4-13(17(22)9-14)11-25-6-7-28-19-16(20(25)27)10-23-18(24-19)12-2-1-3-15(26)8-12/h1-5,8-10,26H,6-7,11H2.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 383.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).