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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C26H25FN8O3 — CID 140921383

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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2(C)O
InChIInChI=1S/C26H25FN8O3/c1-12-16(9-30-24-23(12)32-25(37)26(24,2)38)15-6-13-7-18(29-10-17(13)22(28)21(15)27)31-19-8-14-4-5-34(3)20(36)11-35(14)33-19/h6-10,38H,4-5,11,28H2,1-3H3,(H,32,37)(H,29,31,33)
InChIKeyBXPLUDHNTMCRNL-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.44
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]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 140921383) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 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]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID140921383
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2(C)O
InChIInChI=1S/C26H25FN8O3/c1-12-16(9-30-24-23(12)32-25(37)26(24,2)38)15-6-13-7-18(29-10-17(13)22(28)21(15)27)31-19-8-14-4-5-34(3)20(36)11-35(14)33-19/h6-10,38H,4-5,11,28H2,1-3H3,(H,32,37)(H,29,31,33)
InChIKeyBXPLUDHNTMCRNL-UHFFFAOYSA-N
XLogP2.44
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 140921383) 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]-6-methyl-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-(3-hydroxy-3,7-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is BXPLUDHNTMCRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-12-16(9-30-24-23(12)32-25(37)26(24,2)38)15-6-13-7-18(29-10-17(13)22(28)21(15)27)31-19-8-14-4-5-34(3)20(36)11-35(14)33-19/h6-10,38H,4-5,11,28H2,1-3H3,(H,32,37)(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]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 516.54 g/mol, XLogP of 2.44, 3 rotatable bonds, 4 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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 140921383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).