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

C22H20ClFN8O — CID 135342737

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

2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342737) has the molecular formula C22H20ClFN8O and a molecular weight of 466.91 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342737
• Molecular Formula: C22H20ClFN8O
• Molecular Weight: 466.91 g/mol
• Exact Mass: 466.14
• IUPAC Name: 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: CN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5Cl)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C22H20ClFN8O/c1-31-3-2-12-6-18(30-32(12)10-19(31)33)29-17-5-11-4-13(15-7-27-9-16(25)20(15)23)21(24)22(26)14(11)8-28-17/h4-9H,2-3,10,25-26H2,1H3,(H,28,29,30)
• InChIKey: KNDLPFIIMGPBFN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 127.98 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	466.91
LogP ≤ 5	3.21
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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342737) is 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CN1CCc2cc(Nc3cc4cc(-c5cncc(N)c5Cl)c(F)c(N)c4cn3)nn2CC1=O.

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

The InChIKey is KNDLPFIIMGPBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O/c1-31-3-2-12-6-18(30-32(12)10-19(31)33)29-17-5-11-4-13(15-7-27-9-16(25)20(15)23)21(24)22(26)14(11)8-28-17/h4-9H,2-3,10,25-26H2,1H3,(H,28,29,30).

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

2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 466.91 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).