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

C20H15F2N3O2 — CID 134805183

IUPAC6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3ccccc3)nc2OCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2/c21-15-7-6-14(17(22)10-15)12-25-8-9-27-19-16(20(25)26)11-23-18(24-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2
InChIKeyHYDOURPUMGVXRJ-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.46
Rot. Bonds3

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

6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134805183) has the molecular formula C20H15F2N3O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134805183
Molecular FormulaC20H15F2N3O2
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3ccccc3)nc2OCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C20H15F2N3O2/c21-15-7-6-14(17(22)10-15)12-25-8-9-27-19-16(20(25)26)11-23-18(24-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2
InChIKeyHYDOURPUMGVXRJ-UHFFFAOYSA-N
XLogP3.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134805183) is 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2cnc(-c3ccccc3)nc2OCCN1Cc1ccc(F)cc1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is HYDOURPUMGVXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O2/c21-15-7-6-14(17(22)10-15)12-25-8-9-27-19-16(20(25)26)11-23-18(24-19)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 367.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-2-phenyl-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134805183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).