2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C25H25F3N8O2 — CID 135342612

IUPAC2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(N)c2F)c(C)c1N
InChIInChI=1S/C25H25F3N8O2/c1-12-16(8-32-25(38-2)23(12)29)15-5-13-6-19(31-9-17(13)24(30)22(15)28)33-20-7-14-3-4-35(10-18(26)27)21(37)11-36(14)34-20/h5-9,18H,3-4,10-11,29-30H2,1-2H3,(H,31,33,34)
InChIKeyWQJUZJVYLFNTLU-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.51
Rot. Bonds6

About 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342612) has the molecular formula C25H25F3N8O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342612
Molecular FormulaC25H25F3N8O2
Molecular Weight526.52 g/mol
Exact Mass526.21
IUPAC Name2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(N)c2F)c(C)c1N
InChIInChI=1S/C25H25F3N8O2/c1-12-16(8-32-25(38-2)23(12)29)15-5-13-6-19(31-9-17(13)24(30)22(15)28)33-20-7-14-3-4-35(10-18(26)27)21(37)11-36(14)34-20/h5-9,18H,3-4,10-11,29-30H2,1-2H3,(H,31,33,34)
InChIKeyWQJUZJVYLFNTLU-UHFFFAOYSA-N
XLogP3.51
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
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-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342612) is 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is COc1ncc(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(CC(F)F)CC5)ncc3c(N)c2F)c(C)c1N.
What is the InChIKey of 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WQJUZJVYLFNTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O2/c1-12-16(8-32-25(38-2)23(12)29)15-5-13-6-19(31-9-17(13)24(30)22(15)28)33-20-7-14-3-4-35(10-18(26)27)21(37)11-36(14)34-20/h5-9,18H,3-4,10-11,29-30H2,1-2H3,(H,31,33,34).
What are the key properties of 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 526.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-(2,2-difluoroethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).