7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one

C16H18BrN3O2 — CID 71793844

IUPAC7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one
SMILESCc1ccn(CC(C)N2Cc3cc(Br)ccc3OCC2=O)n1
InChIInChI=1S/C16H18BrN3O2/c1-11-5-6-19(18-11)8-12(2)20-9-13-7-14(17)3-4-15(13)22-10-16(20)21/h3-7,12H,8-10H2,1-2H3
InChIKeyXMUBFWGXMSPXLJ-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.76
Rot. Bonds3

About 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one

7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one (PubChem CID 71793844) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one
PubChem CID71793844
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one
SMILESCc1ccn(CC(C)N2Cc3cc(Br)ccc3OCC2=O)n1
InChIInChI=1S/C16H18BrN3O2/c1-11-5-6-19(18-11)8-12(2)20-9-13-7-14(17)3-4-15(13)22-10-16(20)21/h3-7,12H,8-10H2,1-2H3
InChIKeyXMUBFWGXMSPXLJ-UHFFFAOYSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one (CID 71793844) is 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one is Cc1ccn(CC(C)N2Cc3cc(Br)ccc3OCC2=O)n1.
What is the InChIKey of 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is XMUBFWGXMSPXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-11-5-6-19(18-11)8-12(2)20-9-13-7-14(17)3-4-15(13)22-10-16(20)21/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one?
7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 364.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[1-(3-methylpyrazol-1-yl)propan-2-yl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).