2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H25FN8O2 — CID 135342876

IUPAC2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4C)ncc2c(N)c1F
InChIInChI=1S/C27H25FN8O2/c1-14-6-20(27-30-4-5-38-27)31-10-18(14)17-7-16-8-22(32-11-19(16)26(29)25(17)28)33-23-9-21-15(2)12-35(3)24(37)13-36(21)34-23/h4-11,15H,12-13,29H2,1-3H3,(H,32,33,34)
InChIKeyDGWYFTVBSDTBQA-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.50
Rot. Bonds4

About 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342876) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342876
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4C)ncc2c(N)c1F
InChIInChI=1S/C27H25FN8O2/c1-14-6-20(27-30-4-5-38-27)31-10-18(14)17-7-16-8-22(32-11-19(16)26(29)25(17)28)33-23-9-21-15(2)12-35(3)24(37)13-36(21)34-23/h4-11,15H,12-13,29H2,1-3H3,(H,32,33,34)
InChIKeyDGWYFTVBSDTBQA-UHFFFAOYSA-N
XLogP4.50
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one with MolForge

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Launch Full Analysis

Related Compounds

N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 142447902
(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342716
2-[[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]amino]-6-(trideuteriomethyl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342477
tert-butyl N-[5-[7-fluoro-3-[(4-fluoro-6-methyl-7-oxo-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135343371
2-[[8-amino-7-fluoro-6-(7-methyl-2-oxo-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342832
2-[[8-amino-6-(5-amino-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 135342869
trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344559
trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344726
2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343215
2-[[8-amino-7-fluoro-6-(7-methyl-2,2-dioxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)isoquinolin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one
CID 135343345
[(3S)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate;[(3R)-1-methyl-5-oxopyrrolidin-3-yl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
CID 161327780
2-[[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-[(2R)-1-methoxypropan-2-yl]-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 175848739

Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342876) is 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-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-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1cc(-c2ncco2)ncc1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4C)ncc2c(N)c1F.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is DGWYFTVBSDTBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-14-6-20(27-30-4-5-38-27)31-10-18(14)17-7-16-8-22(32-11-19(16)26(29)25(17)28)33-23-9-21-15(2)12-35(3)24(37)13-36(21)34-23/h4-11,15H,12-13,29H2,1-3H3,(H,32,33,34).
What are the key properties of 2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 512.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 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-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).