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

C21H16F3N3O3 — CID 134806883

IUPAC6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1F
InChIInChI=1S/C21H16F3N3O3/c1-29-17-4-2-3-14(18(17)24)19-25-10-15-20(26-19)30-8-7-27(21(15)28)11-12-5-6-13(22)9-16(12)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyVZBXXOJONNYEJH-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.60
Rot. Bonds4

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

6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134806883) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134806883
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCOc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1F
InChIInChI=1S/C21H16F3N3O3/c1-29-17-4-2-3-14(18(17)24)19-25-10-15-20(26-19)30-8-7-27(21(15)28)11-12-5-6-13(22)9-16(12)23/h2-6,9-10H,7-8,11H2,1H3
InChIKeyVZBXXOJONNYEJH-UHFFFAOYSA-N
XLogP3.60
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
Ethyl 4-(4-methylphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CID 1474628
4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide
CID 42670094

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134806883) is 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-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-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is COc1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is VZBXXOJONNYEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-29-17-4-2-3-14(18(17)24)19-25-10-15-20(26-19)30-8-7-27(21(15)28)11-12-5-6-13(22)9-16(12)23/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(2,4-difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 415.37 g/mol, XLogP of 3.60, 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-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).