2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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

C25H23FN8O2 — CID 135343096

IUPAC2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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
InChIInChI=1S/C25H23FN8O2/c1-12-16(9-28-18-8-21(35)31-25(12)18)15-5-13-6-19(29-10-17(13)24(27)23(15)26)30-20-7-14-3-4-33(2)22(36)11-34(14)32-20/h5-7,9-10H,3-4,8,11,27H2,1-2H3,(H,31,35)(H,29,30,32)
InChIKeyUMABPPZZBFRUBY-UHFFFAOYSA-N
MW486.51 g/mol
LogP2.78
Rot. Bonds3

About 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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-(7-methyl-2-oxo-1,3-dihydropyrrolo[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 135343096) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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 CID135343096
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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
InChIInChI=1S/C25H23FN8O2/c1-12-16(9-28-18-8-21(35)31-25(12)18)15-5-13-6-19(29-10-17(13)24(27)23(15)26)30-20-7-14-3-4-33(2)22(36)11-34(14)32-20/h5-7,9-10H,3-4,8,11,27H2,1-2H3,(H,31,35)(H,29,30,32)
InChIKeyUMABPPZZBFRUBY-UHFFFAOYSA-N
XLogP2.78
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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 with MolForge

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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]-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-(7-methyl-2-oxo-1,3-dihydropyrrolo[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 135343096) is 2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[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-(7-methyl-2-oxo-1,3-dihydropyrrolo[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-(7-methyl-2-oxo-1,3-dihydropyrrolo[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.
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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is UMABPPZZBFRUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-12-16(9-28-18-8-21(35)31-25(12)18)15-5-13-6-19(29-10-17(13)24(27)23(15)26)30-20-7-14-3-4-33(2)22(36)11-34(14)32-20/h5-7,9-10H,3-4,8,11,27H2,1-2H3,(H,31,35)(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]-6-methyl-5,8-dihydro-4H-pyrazolo[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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 486.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 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]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135343096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).