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

C25H31FN8O2 — CID 135342828

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

2-[[8-amino-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342828) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342828
• Molecular Formula: C25H31FN8O2
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.26
• IUPAC Name: 2-[[8-amino-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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(CN5CCN(C)CC5=O)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C25H31FN8O2/c1-15(2)33-5-4-18-10-21(30-34(18)14-23(33)36)29-20-9-16-8-17(24(26)25(27)19(16)11-28-20)12-32-7-6-31(3)13-22(32)35/h8-11,15H,4-7,12-14,27H2,1-3H3,(H,28,29,30)
• InChIKey: QYCPLXBFRADHLZ-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 112.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
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-2-oxopiperazin-1-yl)methyl]isoquinolin-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-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342828) is 2-[[8-amino-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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(CN5CCN(C)CC5=O)c(F)c(N)c4cn3)nn2CC1=O.

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

The InChIKey is QYCPLXBFRADHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-15(2)33-5-4-18-10-21(30-34(18)14-23(33)36)29-20-9-16-8-17(24(26)25(27)19(16)11-28-20)12-32-7-6-31(3)13-22(32)35/h8-11,15H,4-7,12-14,27H2,1-3H3,(H,28,29,30).

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

2-[[8-amino-7-fluoro-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]isoquinolin-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 494.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 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-2-oxopiperazin-1-yl)methyl]isoquinolin-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 135342828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).