2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C26H27FN8O2 — CID 135342889

IUPAC2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5OCCN6)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H27FN8O2/c1-14(2)34-5-3-16-9-22(33-35(16)13-23(34)36)32-21-8-15-7-17(24(27)25(28)18(15)11-31-21)19-10-29-12-20-26(19)37-6-4-30-20/h7-12,14,30H,3-6,13,28H2,1-2H3,(H,31,32,33)
InChIKeyPXEUPIMVECJCCU-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.56
Rot. Bonds4

About 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342889) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342889
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5OCCN6)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H27FN8O2/c1-14(2)34-5-3-16-9-22(33-35(16)13-23(34)36)32-21-8-15-7-17(24(27)25(28)18(15)11-31-21)19-10-29-12-20-26(19)37-6-4-30-20/h7-12,14,30H,3-6,13,28H2,1-2H3,(H,31,32,33)
InChIKeyPXEUPIMVECJCCU-UHFFFAOYSA-N
XLogP3.56
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.56
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-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342889) is 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5OCCN6)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is PXEUPIMVECJCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-14(2)34-5-3-16-9-22(33-35(16)13-23(34)36)32-21-8-15-7-17(24(27)25(28)18(15)11-31-21)19-10-29-12-20-26(19)37-6-4-30-20/h7-12,14,30H,3-6,13,28H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 502.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-6-(3,4-dihydro-2H-pyrido[4,3-b][1,4]oxazin-8-yl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).