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

C26H26FN7O2 — CID 135342633

IUPAC2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)ccc2c1NCCO2
InChIInChI=1S/C26H26FN7O2/c1-14-17(3-4-20-26(14)29-6-8-36-20)18-9-15-10-21(30-12-19(15)25(28)24(18)27)31-22-11-16-5-7-33(2)23(35)13-34(16)32-22/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,30,31,32)
InChIKeyZCNTVICWLUTSHM-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.69
Rot. Bonds3

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

2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342633) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342633
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)ccc2c1NCCO2
InChIInChI=1S/C26H26FN7O2/c1-14-17(3-4-20-26(14)29-6-8-36-20)18-9-15-10-21(30-12-19(15)25(28)24(18)27)31-22-11-16-5-7-33(2)23(35)13-34(16)32-22/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,30,31,32)
InChIKeyZCNTVICWLUTSHM-UHFFFAOYSA-N
XLogP3.69
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342633) is 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-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-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)ccc2c1NCCO2.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is ZCNTVICWLUTSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-14-17(3-4-20-26(14)29-6-8-36-20)18-9-15-10-21(30-12-19(15)25(28)24(18)27)31-22-11-16-5-7-33(2)23(35)13-34(16)32-22/h3-4,9-12,29H,5-8,13,28H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 487.54 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).