2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one

C25H27FN8O — CID 135342620

IUPAC2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one
SMILESCc1nn(C)c(C)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC43CC3)ncc2c(N)c1F
InChIInChI=1S/C25H27FN8O/c1-13-22(14(2)33(4)30-13)16-7-15-8-19(28-10-17(15)24(27)23(16)26)29-20-9-18-25(5-6-25)12-32(3)21(35)11-34(18)31-20/h7-10H,5-6,11-12,27H2,1-4H3,(H,28,29,31)
InChIKeyFWRJDNMXZBGURK-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.42
Rot. Bonds3

About 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one

2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one (PubChem CID 135342620) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one
PubChem CID135342620
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one
SMILESCc1nn(C)c(C)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC43CC3)ncc2c(N)c1F
InChIInChI=1S/C25H27FN8O/c1-13-22(14(2)33(4)30-13)16-7-15-8-19(28-10-17(15)24(27)23(16)26)29-20-9-18-25(5-6-25)12-32(3)21(35)11-34(18)31-20/h7-10H,5-6,11-12,27H2,1-4H3,(H,28,29,31)
InChIKeyFWRJDNMXZBGURK-UHFFFAOYSA-N
XLogP3.42
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one (CID 135342620) is 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one is Cc1nn(C)c(C)c1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC43CC3)ncc2c(N)c1F.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one?
The InChIKey is FWRJDNMXZBGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-13-22(14(2)33(4)30-13)16-7-15-8-19(28-10-17(15)24(27)23(16)26)29-20-9-18-25(5-6-25)12-32(3)21(35)11-34(18)31-20/h7-10H,5-6,11-12,27H2,1-4H3,(H,28,29,31).
What are the key properties of 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one?
2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one has a molecular weight of 474.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)isoquinolin-3-yl]amino]-6-methylspiro[5,8-dihydropyrazolo[1,5-d][1,4]diazepine-4,1'-cyclopropane]-7-one is sourced from PubChem (CID 135342620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).