[8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite

C25H22BrFN6O3 — CID 153353105

About [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite

[8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite (PubChem CID 153353105) has the molecular formula C25H22BrFN6O3 and a molecular weight of 553.39 g/mol. Its IUPAC name is [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite.

Molecular Properties

• Compound Name: [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite
• PubChem CID: 153353105
• Molecular Formula: C25H22BrFN6O3
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.09
• IUPAC Name: [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2OCC(COBr)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C25H22BrFN6O3/c1-14-7-19(27)18(8-22(14)32-9-21(28-12-32)15-5-6-15)25(34)30-20-4-2-3-17-23(20)35-10-16(11-36-26)33-13-29-31-24(17)33/h2-4,7-9,12-13,15-16H,5-6,10-11H2,1H3,(H,30,34)
• InChIKey: HBQVBTWZXPWZMM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite?

The IUPAC name of [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite (CID 153353105) is [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite.

What is the SMILES notation for [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite?

The canonical SMILES for [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite is Cc1cc(F)c(C(=O)Nc2cccc3c2OCC(COBr)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite?

The InChIKey is HBQVBTWZXPWZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN6O3/c1-14-7-19(27)18(8-22(14)32-9-21(28-12-32)15-5-6-15)25(34)30-20-4-2-3-17-23(20)35-10-16(11-36-26)33-13-29-31-24(17)33/h2-4,7-9,12-13,15-16H,5-6,10-11H2,1H3,(H,30,34).

What are the key properties of [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite?

[8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite has a molecular weight of 553.39 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-5-yl]methyl hypobromite is sourced from PubChem (CID 153353105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).