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

C24H24FN7O2 — CID 135342517

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

2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342517) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342517
• Molecular Formula: C24H24FN7O2
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4(C)O)ncc2c(N)c1F
• InChI: InChI=1S/C24H24FN7O2/c1-13-4-5-27-9-16(13)15-6-14-7-19(28-10-17(14)23(26)22(15)25)29-20-8-18-24(2,34)12-31(3)21(33)11-32(18)30-20/h4-10,34H,11-12,26H2,1-3H3,(H,28,29,30)
• InChIKey: OAYFAMYRQZMXKI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 122.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	2.95
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-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342517) is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.

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

The canonical SMILES for 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4(C)O)ncc2c(N)c1F.

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

The InChIKey is OAYFAMYRQZMXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-13-4-5-27-9-16(13)15-6-14-7-19(28-10-17(14)23(26)22(15)25)29-20-8-18-24(2,34)12-31(3)21(33)11-32(18)30-20/h4-10,34H,11-12,26H2,1-3H3,(H,28,29,30).

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

2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 461.50 g/mol, XLogP of 2.95, 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-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4,6-dimethyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).