2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one

C24H21FN8O2 — CID 135342832

About 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342832) has the molecular formula C24H21FN8O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342832
• Molecular Formula: C24H21FN8O2
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
• SMILES: Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)c2F)cnc2c1NC(=O)C2
• InChI: InChI=1S/C24H21FN8O2/c1-11-15(8-28-17-7-20(34)31-24(11)17)14-4-12-5-18(29-9-16(12)23(26)22(14)25)30-19-6-13-2-3-27-21(35)10-33(13)32-19/h4-6,8-9H,2-3,7,10,26H2,1H3,(H,27,35)(H,31,34)(H,29,30,32)
• InChIKey: STSUWIAABYSUEE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 139.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
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-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?

The IUPAC name of 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342832) is 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one.

What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?

The canonical SMILES for 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)c2F)cnc2c1NC(=O)C2.

What is the InChIKey of 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?

The InChIKey is STSUWIAABYSUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O2/c1-11-15(8-28-17-7-20(34)31-24(11)17)14-4-12-5-18(29-9-16(12)23(26)22(14)25)30-19-6-13-2-3-27-21(35)10-33(13)32-19/h4-6,8-9H,2-3,7,10,26H2,1H3,(H,27,35)(H,31,34)(H,29,30,32).

What are the key properties of 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one?

2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 472.48 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).