2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one

C25H26FN7O3 — CID 135342798

IUPAC2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOCC1(O)CN(C)C(=O)Cn2nc(Nc3cc4cc(-c5cnccc5C)c(F)c(N)c4cn3)cc21
InChIInChI=1S/C25H26FN7O3/c1-14-4-5-28-9-17(14)16-6-15-7-20(29-10-18(15)24(27)23(16)26)30-21-8-19-25(35,13-36-3)12-32(2)22(34)11-33(19)31-21/h4-10,35H,11-13,27H2,1-3H3,(H,29,30,31)
InChIKeyWYQHNUJIMFKKML-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.57
Rot. Bonds5

About 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342798) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342798
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCOCC1(O)CN(C)C(=O)Cn2nc(Nc3cc4cc(-c5cnccc5C)c(F)c(N)c4cn3)cc21
InChIInChI=1S/C25H26FN7O3/c1-14-4-5-28-9-17(14)16-6-15-7-20(29-10-18(15)24(27)23(16)26)30-21-8-19-25(35,13-36-3)12-32(2)22(34)11-33(19)31-21/h4-10,35H,11-13,27H2,1-3H3,(H,29,30,31)
InChIKeyWYQHNUJIMFKKML-UHFFFAOYSA-N
XLogP2.57
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.57
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-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342798) is 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is COCC1(O)CN(C)C(=O)Cn2nc(Nc3cc4cc(-c5cnccc5C)c(F)c(N)c4cn3)cc21.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WYQHNUJIMFKKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-14-4-5-28-9-17(14)16-6-15-7-20(29-10-18(15)24(27)23(16)26)30-21-8-19-25(35,13-36-3)12-32(2)22(34)11-33(19)31-21/h4-10,35H,11-13,27H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 491.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-4-hydroxy-4-(methoxymethyl)-6-methyl-5,8-dihydropyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).