2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C26H27FN6O2 — CID 135342833

IUPAC2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(OCc5ccccc5)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H27FN6O2/c1-16(2)32-9-8-19-12-23(31-33(19)14-24(32)34)30-22-11-18-10-21(25(27)26(28)20(18)13-29-22)35-15-17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14-15,28H2,1-2H3,(H,29,30,31)
InChIKeyUSYHGJFYQYPUSG-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.27
Rot. Bonds6

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

2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342833) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-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-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342833
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(OCc5ccccc5)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C26H27FN6O2/c1-16(2)32-9-8-19-12-23(31-33(19)14-24(32)34)30-22-11-18-10-21(25(27)26(28)20(18)13-29-22)35-15-17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14-15,28H2,1-2H3,(H,29,30,31)
InChIKeyUSYHGJFYQYPUSG-UHFFFAOYSA-N
XLogP4.27
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-phenylmethoxyisoquinolin-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-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342833) is 2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-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-7-fluoro-6-phenylmethoxyisoquinolin-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-7-fluoro-6-phenylmethoxyisoquinolin-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(OCc5ccccc5)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is USYHGJFYQYPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-16(2)32-9-8-19-12-23(31-33(19)14-24(32)34)30-22-11-18-10-21(25(27)26(28)20(18)13-29-22)35-15-17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14-15,28H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-3-yl)amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-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 474.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-7-fluoro-6-phenylmethoxyisoquinolin-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 135342833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).