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

C27H25FN4O — CID 166094514

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

6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166094514) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
• PubChem CID: 166094514
• Molecular Formula: C27H25FN4O
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.20
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
• SMILES: Cc1c[nH]c(=O)c2ccc(-c3cc(-c4ccc([C@]56C[C@H]5CN(C)C6)cc4)c(F)nc3N)cc12
• InChI: InChI=1S/C27H25FN4O/c1-15-12-30-26(33)20-8-5-17(9-21(15)20)23-10-22(24(28)31-25(23)29)16-3-6-18(7-4-16)27-11-19(27)13-32(2)14-27/h3-10,12,19H,11,13-14H2,1-2H3,(H2,29,31)(H,30,33)/t19-,27+/m0/s1
• InChIKey: JBNVYRNOIIRRFC-UZTOHYMASA-N
• XLogP: 4.49
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one (CID 166094514) is 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(-c3cc(-c4ccc([C@]56C[C@H]5CN(C)C6)cc4)c(F)nc3N)cc12.

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

The InChIKey is JBNVYRNOIIRRFC-UZTOHYMASA-N. The full InChI is InChI=1S/C27H25FN4O/c1-15-12-30-26(33)20-8-5-17(9-21(15)20)23-10-22(24(28)31-25(23)29)16-3-6-18(7-4-16)27-11-19(27)13-32(2)14-27/h3-10,12,19H,11,13-14H2,1-2H3,(H2,29,31)(H,30,33)/t19-,27+/m0/s1.

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

6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 440.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166094514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).