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

C25H26FN7O2 — CID 135342425

About 2-[[8-amino-7-fluoro-6-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342425) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342425
• Molecular Formula: C25H26FN7O2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.21
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(pyridin-2-yloxymethyl)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(COc5ccccn5)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C25H26FN7O2/c1-15(2)32-8-6-18-11-21(31-33(18)13-23(32)34)30-20-10-16-9-17(14-35-22-5-3-4-7-28-22)24(26)25(27)19(16)12-29-20/h3-5,7,9-12,15H,6,8,13-14,27H2,1-2H3,(H,29,30,31)
• InChIKey: NOZJCHUKJIYHMI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	3.66
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-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342425) is 2-[[8-amino-7-fluoro-6-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)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(COc5ccccn5)c(F)c(N)c4cn3)nn2CC1=O.

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

The InChIKey is NOZJCHUKJIYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-15(2)32-8-6-18-11-21(31-33(18)13-23(32)34)30-20-10-16-9-17(14-35-22-5-3-4-7-28-22)24(26)25(27)19(16)12-29-20/h3-5,7,9-12,15H,6,8,13-14,27H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[[8-amino-7-fluoro-6-(pyridin-2-yloxymethyl)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-(pyridin-2-yloxymethyl)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 475.53 g/mol, XLogP of 3.66, 6 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-(pyridin-2-yloxymethyl)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 135342425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).