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

C28H31FN4O — CID 166094243

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

6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094243) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094243
• Molecular Formula: C28H31FN4O
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.25
• IUPAC Name: 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C[C@@H]1CC(Cc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C[C@H](C)N1
• InChI: InChI=1S/C28H31FN4O/c1-16-11-19(12-17(2)32-16)13-18-3-5-20(6-4-18)24-15-25(27(30)33-26(24)29)21-7-8-23-22(14-21)9-10-31-28(23)34/h3-8,14-17,19,32H,9-13H2,1-2H3,(H2,30,33)(H,31,34)/t16-,17+,19?
• InChIKey: DQFVWBNQOLCHRV-JJTKIYQPSA-N
• XLogP: 4.74
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094243) is 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

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

The canonical SMILES for 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is C[C@@H]1CC(Cc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C[C@H](C)N1.

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

The InChIKey is DQFVWBNQOLCHRV-JJTKIYQPSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-16-11-19(12-17(2)32-16)13-18-3-5-20(6-4-18)24-15-25(27(30)33-26(24)29)21-7-8-23-22(14-21)9-10-31-28(23)34/h3-8,14-17,19,32H,9-13H2,1-2H3,(H2,30,33)(H,31,34)/t16-,17+,19?.

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

6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 458.58 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).