2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone

C25H26FN5O2 — CID 124973044

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone (PubChem CID 124973044) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone
• PubChem CID: 124973044
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone
• SMILES: O=C(CN1CCc2ccccc2C1)N1CCO[C@@H](c2cccc(Nc3ccc(F)cn3)n2)C1
• InChI: InChI=1S/C25H26FN5O2/c26-20-8-9-23(27-14-20)29-24-7-3-6-21(28-24)22-16-31(12-13-33-22)25(32)17-30-11-10-18-4-1-2-5-19(18)15-30/h1-9,14,22H,10-13,15-17H2,(H,27,28,29)/t22-/m1/s1
• InChIKey: KHNKKPDTDCMANI-JOCHJYFZSA-N
• XLogP: 3.32
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone (CID 124973044) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone is O=C(CN1CCc2ccccc2C1)N1CCO[C@@H](c2cccc(Nc3ccc(F)cn3)n2)C1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone?

The InChIKey is KHNKKPDTDCMANI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-20-8-9-23(27-14-20)29-24-7-3-6-21(28-24)22-16-31(12-13-33-22)25(32)17-30-11-10-18-4-1-2-5-19(18)15-30/h1-9,14,22H,10-13,15-17H2,(H,27,28,29)/t22-/m1/s1.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone has a molecular weight of 447.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2R)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 124973044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).