6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C28H31FN4O3 — CID 166093494

About 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093494) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093494
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: COCCN1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1
• InChI: InChI=1S/C28H31FN4O3/c1-35-15-14-33-12-9-22(10-13-33)36-21-5-2-18(3-6-21)24-17-25(27(30)32-26(24)29)19-4-7-23-20(16-19)8-11-31-28(23)34/h2-7,16-17,22H,8-15H2,1H3,(H2,30,32)(H,31,34)
• InChIKey: BVCUITHAMAVQJC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 89.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093494) is 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COCCN1CCC(Oc2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)CC1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is BVCUITHAMAVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-35-15-14-33-12-9-22(10-13-33)36-21-5-2-18(3-6-21)24-17-25(27(30)32-26(24)29)19-4-7-23-20(16-19)8-11-31-28(23)34/h2-7,16-17,22H,8-15H2,1H3,(H2,30,32)(H,31,34).

What are the key properties of 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 490.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-[4-[1-(2-methoxyethyl)piperidin-4-yl]oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).