(E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide

C32H30FN5O6 — CID 89003547

About (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide

(E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide (PubChem CID 89003547) has the molecular formula C32H30FN5O6 and a molecular weight of 599.62 g/mol. Its IUPAC name is (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide
• PubChem CID: 89003547
• Molecular Formula: C32H30FN5O6
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.22
• IUPAC Name: (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)/C(C=O)=C(\C)N(CC4CN(C)C(=O)O4)Nc4ccccc4)cc3F)ccnc2c1
• InChI: InChI=1S/C32H30FN5O6/c1-20(38(36-21-7-5-4-6-8-21)18-24-17-37(2)32(41)43-24)26(19-39)31(40)35-22-9-12-30(27(33)15-22)44-29-13-14-34-28-16-23(42-3)10-11-25(28)29/h4-16,19,24,36H,17-18H2,1-3H3,(H,35,40)/b26-20+
• InChIKey: MAGZLKIDYJHJNC-LHLOQNFPSA-N
• XLogP: 5.37
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide?

The IUPAC name of (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide (CID 89003547) is (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide.

What is the SMILES notation for (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide?

The canonical SMILES for (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide is COc1ccc2c(Oc3ccc(NC(=O)/C(C=O)=C(\C)N(CC4CN(C)C(=O)O4)Nc4ccccc4)cc3F)ccnc2c1.

What is the InChIKey of (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide?

The InChIKey is MAGZLKIDYJHJNC-LHLOQNFPSA-N. The full InChI is InChI=1S/C32H30FN5O6/c1-20(38(36-21-7-5-4-6-8-21)18-24-17-37(2)32(41)43-24)26(19-39)31(40)35-22-9-12-30(27(33)15-22)44-29-13-14-34-28-16-23(42-3)10-11-25(28)29/h4-16,19,24,36H,17-18H2,1-3H3,(H,35,40)/b26-20+.

What are the key properties of (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide?

(E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide has a molecular weight of 599.62 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[anilino-[(3-methyl-2-oxo-1,3-oxazolidin-5-yl)methyl]amino]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-2-formylbut-2-enamide is sourced from PubChem (CID 89003547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).