2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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

C26H27FN8O2 — CID 140921494

IUPAC2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C26H27FN8O2/c1-12-16(9-31-24-23(12)33-26(2,3)25(24)37)15-6-13-7-18(30-10-17(13)22(28)21(15)27)32-19-8-14-4-5-29-20(36)11-35(14)34-19/h6-10,25,33,37H,4-5,11,28H2,1-3H3,(H,29,36)(H,30,32,34)
InChIKeyCZLDVCWEOOQDES-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.18
Rot. Bonds3

About 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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-(3-hydroxy-2,2,7-trimethyl-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 140921494) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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 Name2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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 CID140921494
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)NCC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C26H27FN8O2/c1-12-16(9-31-24-23(12)33-26(2,3)25(24)37)15-6-13-7-18(30-10-17(13)22(28)21(15)27)32-19-8-14-4-5-29-20(36)11-35(14)34-19/h6-10,25,33,37H,4-5,11,28H2,1-3H3,(H,29,36)(H,30,32,34)
InChIKeyCZLDVCWEOOQDES-UHFFFAOYSA-N
XLogP3.18
TPSA143.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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-(3-hydroxy-2,2,7-trimethyl-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 140921494) is 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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-(3-hydroxy-2,2,7-trimethyl-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-(3-hydroxy-2,2,7-trimethyl-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(C)(C)C2O.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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 CZLDVCWEOOQDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-12-16(9-31-24-23(12)33-26(2,3)25(24)37)15-6-13-7-18(30-10-17(13)22(28)21(15)27)32-19-8-14-4-5-29-20(36)11-35(14)34-19/h6-10,25,33,37H,4-5,11,28H2,1-3H3,(H,29,36)(H,30,32,34).
What are the key properties of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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-(3-hydroxy-2,2,7-trimethyl-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 502.55 g/mol, XLogP of 3.18, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-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 140921494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).