6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C30H33FN4O2 — CID 166093790

About 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093790) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093790
• Molecular Formula: C30H33FN4O2
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.26
• IUPAC Name: 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN1CCC[C@H]1c1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1C1CCOCC1
• InChI: InChI=1S/C30H33FN4O2/c1-35-12-2-3-27(35)26-16-20(4-6-22(26)18-9-13-37-14-10-18)24-17-25(29(32)34-28(24)31)19-5-7-23-21(15-19)8-11-33-30(23)36/h4-7,15-18,27H,2-3,8-14H2,1H3,(H2,32,34)(H,33,36)/t27-/m0/s1
• InChIKey: JKCGMIVQDMCMCQ-MHZLTWQESA-N
• XLogP: 5.08
• TPSA: 80.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093790) is 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN1CCC[C@H]1c1cc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)ccc1C1CCOCC1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is JKCGMIVQDMCMCQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33FN4O2/c1-35-12-2-3-27(35)26-16-20(4-6-22(26)18-9-13-37-14-10-18)24-17-25(29(32)34-28(24)31)19-5-7-23-21(15-19)8-11-33-30(23)36/h4-7,15-18,27H,2-3,8-14H2,1H3,(H2,32,34)(H,33,36)/t27-/m0/s1.

What are the key properties of 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 500.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[3-[(2S)-1-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).