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

C24H26FN7O3 — CID 135342375

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

5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one (PubChem CID 135342375) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one.

Molecular Properties

• Compound Name: 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one
• PubChem CID: 135342375
• Molecular Formula: C24H26FN7O3
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.21
• IUPAC Name: 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one
• SMILES: CCc1[nH]c(=O)oc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F
• InChI: InChI=1S/C24H26FN7O3/c1-4-17-23(35-24(34)28-17)15-7-13-8-18(27-10-16(13)22(26)21(15)25)29-19-9-14-5-6-31(12(2)3)20(33)11-32(14)30-19/h7-10,12H,4-6,11,26H2,1-3H3,(H,28,34)(H,27,29,30)
• InChIKey: UUCDQYLHSREWQL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 135.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	3.20
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 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one?

The IUPAC name of 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one (CID 135342375) is 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one.

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

The canonical SMILES for 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one is CCc1[nH]c(=O)oc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C(C)C)CC4)ncc2c(N)c1F.

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

The InChIKey is UUCDQYLHSREWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-4-17-23(35-24(34)28-17)15-7-13-8-18(27-10-16(13)22(26)21(15)25)29-19-9-14-5-6-31(12(2)3)20(33)11-32(14)30-19/h7-10,12H,4-6,11,26H2,1-3H3,(H,28,34)(H,27,29,30).

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

5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one has a molecular weight of 479.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-amino-7-fluoro-3-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]isoquinolin-6-yl]-4-ethyl-3H-1,3-oxazol-2-one is sourced from PubChem (CID 135342375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).