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

C21H17F2N3O3 — CID 134805197

IUPAC2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCOc3nc(-c4ccc(F)cc4F)ncc3C2=O)cc1
InChIInChI=1S/C21H17F2N3O3/c1-28-15-5-2-13(3-6-15)12-26-8-9-29-20-17(21(26)27)11-24-19(25-20)16-7-4-14(22)10-18(16)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyFWYWAQIROASOAT-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.47
Rot. Bonds4

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

2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134805197) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134805197
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CCOc3nc(-c4ccc(F)cc4F)ncc3C2=O)cc1
InChIInChI=1S/C21H17F2N3O3/c1-28-15-5-2-13(3-6-15)12-26-8-9-29-20-17(21(26)27)11-24-19(25-20)16-7-4-14(22)10-18(16)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyFWYWAQIROASOAT-UHFFFAOYSA-N
XLogP3.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Eleclazine
CID 71183216
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
US11203600, Example 8
CID 135383178
RS-1748
CID 46220480
Ethyl 4-phenoxy-2-phenyl-5-pyrimidinecarboxylate
CID 1474625
2-(3-Methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807438
Ethyl 4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CID 1474631
US11203600, Example 9
CID 142476114
6-[(2,4-Difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807175
2-Phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807702
3-[6-[(2,4-Difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
CID 134808001

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134805197) is 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccc(CN2CCOc3nc(-c4ccc(F)cc4F)ncc3C2=O)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is FWYWAQIROASOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-28-15-5-2-13(3-6-15)12-26-8-9-29-20-17(21(26)27)11-24-19(25-20)16-7-4-14(22)10-18(16)23/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 397.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134805197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).