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

C25H23FN8O3 — CID 140921213

IUPAC2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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(=O)C2(C)O
InChIInChI=1S/C25H23FN8O3/c1-11-15(8-30-23-22(11)32-24(36)25(23,2)37)14-5-12-6-17(29-9-16(12)21(27)20(14)26)31-18-7-13-3-4-28-19(35)10-34(13)33-18/h5-9,37H,3-4,10,27H2,1-2H3,(H,28,35)(H,32,36)(H,29,31,33)
InChIKeyWIGBCWXEDNSSQM-UHFFFAOYSA-N
MW502.51 g/mol
LogP2.10
Rot. Bonds3

About 2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[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 140921213) has the molecular formula C25H23FN8O3 and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID140921213
Molecular FormulaC25H23FN8O3
Molecular Weight502.51 g/mol
Exact Mass502.19
IUPAC Name2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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(=O)C2(C)O
InChIInChI=1S/C25H23FN8O3/c1-11-15(8-30-23-22(11)32-24(36)25(23,2)37)14-5-12-6-17(29-9-16(12)21(27)20(14)26)31-18-7-13-3-4-28-19(35)10-34(13)33-18/h5-9,37H,3-4,10,27H2,1-2H3,(H,28,35)(H,32,36)(H,29,31,33)
InChIKeyWIGBCWXEDNSSQM-UHFFFAOYSA-N
XLogP2.10
TPSA160.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 52.10
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-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 140921213) is 2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[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(C)O.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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 WIGBCWXEDNSSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O3/c1-11-15(8-30-23-22(11)32-24(36)25(23,2)37)14-5-12-6-17(29-9-16(12)21(27)20(14)26)31-18-7-13-3-4-28-19(35)10-34(13)33-18/h5-9,37H,3-4,10,27H2,1-2H3,(H,28,35)(H,32,36)(H,29,31,33).
What are the key properties of 2-[[8-amino-7-fluoro-6-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[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-3,7-dimethyl-2-oxo-1H-pyrrolo[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 502.51 g/mol, XLogP of 2.10, 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-3,7-dimethyl-2-oxo-1H-pyrrolo[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 140921213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).