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

C23H22FN7O2 — CID 135342468

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

2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342468) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342468
• Molecular Formula: C23H22FN7O2
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1c(O)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F
• InChI: InChI=1S/C23H22FN7O2/c1-12-16(8-26-10-18(12)32)15-5-13-6-19(27-9-17(13)23(25)22(15)24)28-20-7-14-3-4-30(2)21(33)11-31(14)29-20/h5-10,32H,3-4,11,25H2,1-2H3,(H,27,28,29)
• InChIKey: BRUVOYUZCDUHNE-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	2.99
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 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342468) is 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

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

The canonical SMILES for 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(O)cncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F.

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

The InChIKey is BRUVOYUZCDUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-12-16(8-26-10-18(12)32)15-5-13-6-19(27-9-17(13)23(25)22(15)24)28-20-7-14-3-4-30(2)21(33)11-31(14)29-20/h5-10,32H,3-4,11,25H2,1-2H3,(H,27,28,29).

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

2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 447.47 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-7-fluoro-6-(5-hydroxy-4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).