6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C25H23F2N5O — CID 166092505

About 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092505) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166092505
• Molecular Formula: C25H23F2N5O
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.19
• IUPAC Name: 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN1CC2C[C@@]2(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2)C1
• InChI: InChI=1S/C25H23F2N5O/c1-32-11-16-10-25(16,12-32)15-4-2-13(3-5-15)20-22(27)31-23(28)21(30-20)18-8-14-6-7-29-24(33)17(14)9-19(18)26/h2-5,8-9,16H,6-7,10-12H2,1H3,(H2,28,31)(H,29,33)/t16?,25-/m0/s1
• InChIKey: IWVQGDVHZVGNNA-JIKORUOASA-N
• XLogP: 3.16
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092505) is 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CN1CC2C[C@@]2(c2ccc(-c3nc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)cc2)C1.

What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is IWVQGDVHZVGNNA-JIKORUOASA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-32-11-16-10-25(16,12-32)15-4-2-13(3-5-15)20-22(27)31-23(28)21(30-20)18-8-14-6-7-29-24(33)17(14)9-19(18)26/h2-5,8-9,16H,6-7,10-12H2,1H3,(H2,28,31)(H,29,33)/t16?,25-/m0/s1.

What are the key properties of 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 447.49 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).