7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

C14H13BrFN3O2 — CID 139408351

IUPAC7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(N2CCOc3cnn(C)c3C2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrFN3O2/c1-8-5-11(10(16)6-9(8)15)19-3-4-21-12-7-17-18(2)13(12)14(19)20/h5-7H,3-4H2,1-2H3
InChIKeyOSTQYTZSLZYGRM-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.67
Rot. Bonds1

About 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one

7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (PubChem CID 139408351) has the molecular formula C14H13BrFN3O2 and a molecular weight of 354.18 g/mol. Its IUPAC name is 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.

Molecular Properties

Compound Name7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
PubChem CID139408351
Molecular FormulaC14H13BrFN3O2
Molecular Weight354.18 g/mol
Exact Mass353.02
IUPAC Name7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one
SMILESCc1cc(N2CCOc3cnn(C)c3C2=O)c(F)cc1Br
InChIInChI=1S/C14H13BrFN3O2/c1-8-5-11(10(16)6-9(8)15)19-3-4-21-12-7-17-18(2)13(12)14(19)20/h5-7H,3-4H2,1-2H3
InChIKeyOSTQYTZSLZYGRM-UHFFFAOYSA-N
XLogP2.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The IUPAC name of 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one (CID 139408351) is 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one.
What is the SMILES notation for 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The canonical SMILES for 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is Cc1cc(N2CCOc3cnn(C)c3C2=O)c(F)cc1Br.
What is the InChIKey of 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
The InChIKey is OSTQYTZSLZYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2/c1-8-5-11(10(16)6-9(8)15)19-3-4-21-12-7-17-18(2)13(12)14(19)20/h5-7H,3-4H2,1-2H3.
What are the key properties of 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one?
7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one has a molecular weight of 354.18 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-fluoro-5-methylphenyl)-1-methyl-5,6-dihydropyrazolo[5,4-f][1,4]oxazepin-8-one is sourced from PubChem (CID 139408351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).