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

C27H27FN8O — CID 135342824

About 2-[[8-amino-7-fluoro-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342824) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
• PubChem CID: 135342824
• Molecular Formula: C27H27FN8O
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.23
• IUPAC Name: 2-[[8-amino-7-fluoro-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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(Cn5ccc6ccncc65)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C27H27FN8O/c1-16(2)35-8-5-20-11-24(33-36(20)15-25(35)37)32-23-10-18-9-19(26(28)27(29)21(18)12-31-23)14-34-7-4-17-3-6-30-13-22(17)34/h3-4,6-7,9-13,16H,5,8,14-15,29H2,1-2H3,(H,31,32,33)
• InChIKey: CLTGKCJHZKPVFN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 106.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	4.09
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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342824) is 2-[[8-amino-7-fluoro-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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(Cn5ccc6ccncc65)c(F)c(N)c4cn3)nn2CC1=O.

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

The InChIKey is CLTGKCJHZKPVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-16(2)35-8-5-20-11-24(33-36(20)15-25(35)37)32-23-10-18-9-19(26(28)27(29)21(18)12-31-23)14-34-7-4-17-3-6-30-13-22(17)34/h3-4,6-7,9-13,16H,5,8,14-15,29H2,1-2H3,(H,31,32,33).

What are the key properties of 2-[[8-amino-7-fluoro-6-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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 498.57 g/mol, XLogP of 4.09, 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-(pyrrolo[2,3-c]pyridin-1-ylmethyl)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 135342824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).