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

C21H17F2N3O3 — CID 134810632

IUPAC6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccccc1-c1ncc2c(n1)OCCN(Cc1ccc(F)cc1F)C2=O
InChIInChI=1S/C21H17F2N3O3/c1-28-18-5-3-2-4-15(18)19-24-11-16-20(25-19)29-9-8-26(21(16)27)12-13-6-7-14(22)10-17(13)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyGEFXEZJIJQHGJY-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.47
Rot. Bonds4

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

6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134810632) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134810632
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1ccccc1-c1ncc2c(n1)OCCN(Cc1ccc(F)cc1F)C2=O
InChIInChI=1S/C21H17F2N3O3/c1-28-18-5-3-2-4-15(18)19-24-11-16-20(25-19)29-9-8-26(21(16)27)12-13-6-7-14(22)10-17(13)23/h2-7,10-11H,8-9,12H2,1H3
InChIKeyGEFXEZJIJQHGJY-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
4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethyl)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 71183362
US11203600, Example 8
CID 135383178
2-(2-Propoxy-phenyl)-3H-pyrimido[4,5-d]pyrimidin-4-one
CID 135744761
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
N-ethyl-5-fluoro-N-propan-2-yl-2-pyrimidin-5-yloxybenzamide
CID 132213031
6-[(2,4-Difluorophenyl)methyl]-2-(3-hydroxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807175

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134810632) is 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1ccccc1-c1ncc2c(n1)OCCN(Cc1ccc(F)cc1F)C2=O.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is GEFXEZJIJQHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-28-18-5-3-2-4-15(18)19-24-11-16-20(25-19)29-9-8-26(21(16)27)12-13-6-7-14(22)10-17(13)23/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-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 6-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134810632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).