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

C28H31FN8O3 — CID 175848739

About 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

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 (PubChem CID 175848739) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175848739
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 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
• SMILES: COC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)c(F)c(N)c4cn3)nn2CC1=O
• InChI: InChI=1S/C28H31FN8O3/c1-15(14-39-3)36-6-4-18-10-23(35-37(18)13-24(36)38)34-22-9-17-8-19(25(29)26(30)21(17)12-32-22)20-11-33-28-27(16(20)2)31-5-7-40-28/h8-12,15,31H,4-7,13-14,30H2,1-3H3,(H,32,34,35)/t15-/m1/s1
• InChIKey: FINVOVBGMIENAX-OAHLLOKOSA-N
• XLogP: 3.49
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC[C@@H](C)N1CCc2cc(Nc3cc4cc(-c5cnc6c(c5C)NCCO6)c(F)c(N)c4cn3)nn2CC1=O.

What is the InChIKey of 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?

The InChIKey is FINVOVBGMIENAX-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-15(14-39-3)36-6-4-18-10-23(35-37(18)13-24(36)38)34-22-9-17-8-19(25(29)26(30)21(17)12-32-22)20-11-33-28-27(16(20)2)31-5-7-40-28/h8-12,15,31H,4-7,13-14,30H2,1-3H3,(H,32,34,35)/t15-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 546.61 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 175848739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).