4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

C27H30FN3O5 — CID 153098931

About 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide

4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (PubChem CID 153098931) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
• PubChem CID: 153098931
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.22
• IUPAC Name: 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
• SMILES: CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)C(C(=O)CO)C(=O)NC)cc3F)cc2)C1
• InChI: InChI=1S/C27H30FN3O5/c1-4-36-22-15-31(16-22)14-19-7-5-18(6-8-19)9-10-20-11-12-21(13-23(20)28)27(35)30(3)25(24(33)17-32)26(34)29-2/h5-8,11-13,22,25,32H,4,14-17H2,1-3H3,(H,29,34)
• InChIKey: VQRJWGJNAKBSNX-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The IUPAC name of 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide (CID 153098931) is 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is CCOC1CN(Cc2ccc(C#Cc3ccc(C(=O)N(C)C(C(=O)CO)C(=O)NC)cc3F)cc2)C1.

What is the InChIKey of 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

The InChIKey is VQRJWGJNAKBSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-4-36-22-15-31(16-22)14-19-7-5-18(6-8-19)9-10-20-11-12-21(13-23(20)28)27(35)30(3)25(24(33)17-32)26(34)29-2/h5-8,11-13,22,25,32H,4,14-17H2,1-3H3,(H,29,34).

What are the key properties of 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide?

4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide has a molecular weight of 495.55 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 153098931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).