(3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C24H22BrFN4O3 — CID 135309070

About (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309070) has the molecular formula C24H22BrFN4O3 and a molecular weight of 513.37 g/mol. Its IUPAC name is (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 135309070
• Molecular Formula: C24H22BrFN4O3
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.09
• IUPAC Name: (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: Cc1c2c(nn1Cc1ccccc1F)C(=O)N([C@H]1COc3cc(Br)ccc3N(C)C1=O)CC2
• InChI: InChI=1S/C24H22BrFN4O3/c1-14-17-9-10-29(20-13-33-21-11-16(25)7-8-19(21)28(2)23(20)31)24(32)22(17)27-30(14)12-15-5-3-4-6-18(15)26/h3-8,11,20H,9-10,12-13H2,1-2H3/t20-/m0/s1
• InChIKey: FRGMYYDRTLDTFZ-FQEVSTJZSA-N
• XLogP: 3.56
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309070) is (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is Cc1c2c(nn1Cc1ccccc1F)C(=O)N([C@H]1COc3cc(Br)ccc3N(C)C1=O)CC2.

What is the InChIKey of (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is FRGMYYDRTLDTFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22BrFN4O3/c1-14-17-9-10-29(20-13-33-21-11-16(25)7-8-19(21)28(2)23(20)31)24(32)22(17)27-30(14)12-15-5-3-4-6-18(15)26/h3-8,11,20H,9-10,12-13H2,1-2H3/t20-/m0/s1.

What are the key properties of (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

(3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 513.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-bromo-3-[2-[(2-fluorophenyl)methyl]-3-methyl-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).