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

C24H24ClFN8O — CID 135343410

About 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135343410) has the molecular formula C24H24ClFN8O and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135343410
• Molecular Formula: C24H24ClFN8O
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: CC(C)N1CCc2cc(Nc3cc4cc(-c5cncc(N)c5Cl)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C24H24ClFN8O/c1-12(2)33-4-3-14-7-20(32-34(14)11-21(33)35)31-19-6-13-5-15(17-8-29-10-18(27)22(17)25)23(26)24(28)16(13)9-30-19/h5-10,12H,3-4,11,27-28H2,1-2H3,(H,30,31,32)
• InChIKey: ZQAHSCRSQOGFPK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	3.99
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-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135343410) is 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is ZQAHSCRSQOGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8O/c1-12(2)33-4-3-14-7-20(32-34(14)11-21(33)35)31-19-6-13-5-15(17-8-29-10-18(27)22(17)25)23(26)24(28)16(13)9-30-19/h5-10,12H,3-4,11,27-28H2,1-2H3,(H,30,31,32).

What are the key properties of 2-[[8-amino-6-(5-amino-4-chloro-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 494.96 g/mol, XLogP of 3.99, 4 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-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135343410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).