(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione

C24H20FN5O6 — CID 46200890

About (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46200890) has the molecular formula C24H20FN5O6 and a molecular weight of 493.45 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 46200890
• Molecular Formula: C24H20FN5O6
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.14
• IUPAC Name: (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(N2CCC2=O)nc1C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O
• InChI: InChI=1S/C24H20FN5O6/c1-35-15-5-6-17(30-10-8-18(30)31)26-14(15)7-9-24(22(33)27-23(34)28-24)12-29-11-13-3-4-16(36-2)20(25)19(13)21(29)32/h3-6H,8,10-12H2,1-2H3,(H2,27,28,33,34)/t24-/m1/s1
• InChIKey: NBQYXQTUXNEFTJ-XMMPIXPASA-N
• XLogP: 0.56
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 46200890) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc(N2CCC2=O)nc1C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O.

What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is NBQYXQTUXNEFTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20FN5O6/c1-35-15-5-6-17(30-10-8-18(30)31)26-14(15)7-9-24(22(33)27-23(34)28-24)12-29-11-13-3-4-16(36-2)20(25)19(13)21(29)32/h3-6H,8,10-12H2,1-2H3,(H2,27,28,33,34)/t24-/m1/s1.

What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 493.45 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(2-oxoazetidin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).