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

C24H22FN7O — CID 135342490

About 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342490) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342490
• Molecular Formula: C24H22FN7O
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.19
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: C=C1CN(C)C(=O)Cn2nc(Nc3cc4cc(-c5cnccc5C)c(F)c(N)c4cn3)cc21
• InChI: InChI=1S/C24H22FN7O/c1-13-4-5-27-9-17(13)16-6-15-7-20(28-10-18(15)24(26)23(16)25)29-21-8-19-14(2)11-31(3)22(33)12-32(19)30-21/h4-10H,2,11-12,26H2,1,3H3,(H,28,29,30)
• InChIKey: MGXWVFDZJJYEBG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342490) is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is C=C1CN(C)C(=O)Cn2nc(Nc3cc4cc(-c5cnccc5C)c(F)c(N)c4cn3)cc21.

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

The InChIKey is MGXWVFDZJJYEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-13-4-5-27-9-17(13)16-6-15-7-20(28-10-18(15)24(26)23(16)25)29-21-8-19-14(2)11-31(3)22(33)12-32(19)30-21/h4-10H,2,11-12,26H2,1,3H3,(H,28,29,30).

What are the key properties of 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-methyl-4-methylidene-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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 443.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-methyl-4-methylidene-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).