tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate

C37H37FN2O7 — CID 159155556

About tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 159155556) has the molecular formula C37H37FN2O7 and a molecular weight of 640.71 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 159155556
• Molecular Formula: C37H37FN2O7
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.26
• IUPAC Name: tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1C1(O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C37H37FN2O7/c1-35(2,3)47-34(43)40-21-37(44,22-40)28-19-27-29(20-31(28)45-4)39-16-13-30(27)46-26-11-7-24(8-12-26)18-33(42)36(14-15-36)32(41)17-23-5-9-25(38)10-6-23/h5-13,16,19-20,44H,14-15,17-18,21-22H2,1-4H3
• InChIKey: KJVQWMILDJPXLE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate (CID 159155556) is tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3)c2cc1C1(O)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is KJVQWMILDJPXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN2O7/c1-35(2,3)47-34(43)40-21-37(44,22-40)28-19-27-29(20-31(28)45-4)39-16-13-30(27)46-26-11-7-24(8-12-26)18-33(42)36(14-15-36)32(41)17-23-5-9-25(38)10-6-23/h5-13,16,19-20,44H,14-15,17-18,21-22H2,1-4H3.

What are the key properties of tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 640.71 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 159155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).