6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one

C25H22FN7O3 — CID 135342402

About 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one

6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 135342402) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one
• PubChem CID: 135342402
• Molecular Formula: C25H22FN7O3
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.18
• IUPAC Name: 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one
• SMILES: Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F
• InChI: InChI=1S/C25H22FN7O3/c1-12-5-18-19(36-25(35)29-18)9-15(12)16-6-13-7-20(28-10-17(13)24(27)23(16)26)30-21-8-14-3-4-32(2)22(34)11-33(14)31-21/h5-10H,3-4,11,27H2,1-2H3,(H,29,35)(H,28,30,31)
• InChIKey: BLEAVMRPCVFEOR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 135.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one?

The IUPAC name of 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one (CID 135342402) is 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one is Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F.

What is the InChIKey of 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one?

The InChIKey is BLEAVMRPCVFEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c1-12-5-18-19(36-25(35)29-18)9-15(12)16-6-13-7-20(28-10-17(13)24(27)23(16)26)30-21-8-14-3-4-32(2)22(34)11-33(14)31-21/h5-10H,3-4,11,27H2,1-2H3,(H,29,35)(H,28,30,31).

What are the key properties of 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one?

6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 487.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-amino-7-fluoro-3-[(6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 135342402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).