7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

C25H26FN5O4S — CID 143990716

About 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 143990716) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
• PubChem CID: 143990716
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1O)C2
• InChI: InChI=1S/C25H26FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12,23,33H,8-11,13-15H2,1H3,(H2,28,29,34)/t23?,25-/m1/s1
• InChIKey: MWPKFWLIEBKPIU-XSWBTSGESA-N
• XLogP: 1.16
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The IUPAC name of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (CID 143990716) is 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

What is the SMILES notation for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The canonical SMILES for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)NC(=O)NC1O)C2.

What is the InChIKey of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

The InChIKey is MWPKFWLIEBKPIU-XSWBTSGESA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-35-19-5-3-17-13-31(22(32)20(17)21(19)26)15-25(23(33)28-24(34)29-25)7-6-16-2-4-18(27-12-16)14-30-8-10-36-11-9-30/h2-5,12,23,33H,8-11,13-15H2,1H3,(H2,28,29,34)/t23?,25-/m1/s1.

What are the key properties of 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?

7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 511.58 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[[(4R)-5-hydroxy-2-oxo-4-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]imidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 143990716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).