5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C30H25F2N5O4 — CID 75171534

About 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 75171534) has the molecular formula C30H25F2N5O4 and a molecular weight of 557.56 g/mol. Its IUPAC name is 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 75171534
• Molecular Formula: C30H25F2N5O4
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.19
• IUPAC Name: 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H25F2N5O4/c1-41-24-7-4-20-15-37(27(38)25(20)26(24)32)17-30(28(39)34-29(40)35-30)10-8-18-2-6-23(33-13-18)16-36-11-9-19-3-5-22(31)12-21(19)14-36/h2-7,12-13H,9,11,14-17H2,1H3,(H2,34,35,39,40)
• InChIKey: JXUJWTDWBHFDPM-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 75171534) is 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(CN4CCc5ccc(F)cc5C4)nc3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is JXUJWTDWBHFDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N5O4/c1-41-24-7-4-20-15-37(27(38)25(20)26(24)32)17-30(28(39)34-29(40)35-30)10-8-18-2-6-23(33-13-18)16-36-11-9-19-3-5-22(31)12-21(19)14-36/h2-7,12-13H,9,11,14-17H2,1H3,(H2,34,35,39,40).

What are the key properties of 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 557.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75171534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).