(2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide

C29H26FN5O5 — CID 89003580

About (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide

(2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide (PubChem CID 89003580) has the molecular formula C29H26FN5O5 and a molecular weight of 543.56 g/mol. Its IUPAC name is (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide
• PubChem CID: 89003580
• Molecular Formula: C29H26FN5O5
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.19
• IUPAC Name: (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)/C(C=O)=C4\OC(CN)CN4Nc4ccccc4)cc3F)ccnc2c1
• InChI: InChI=1S/C29H26FN5O5/c1-38-20-8-9-22-25(14-20)32-12-11-26(22)40-27-10-7-19(13-24(27)30)33-28(37)23(17-36)29-35(16-21(15-31)39-29)34-18-5-3-2-4-6-18/h2-14,17,21,34H,15-16,31H2,1H3,(H,33,37)/b29-23-
• InChIKey: KWBMVMONQFMGHF-FAJYDZGRSA-N
• XLogP: 4.21
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide?

The IUPAC name of (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide (CID 89003580) is (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide.

What is the SMILES notation for (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide?

The canonical SMILES for (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide is COc1ccc2c(Oc3ccc(NC(=O)/C(C=O)=C4\OC(CN)CN4Nc4ccccc4)cc3F)ccnc2c1.

What is the InChIKey of (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide?

The InChIKey is KWBMVMONQFMGHF-FAJYDZGRSA-N. The full InChI is InChI=1S/C29H26FN5O5/c1-38-20-8-9-22-25(14-20)32-12-11-26(22)40-27-10-7-19(13-24(27)30)33-28(37)23(17-36)29-35(16-21(15-31)39-29)34-18-5-3-2-4-6-18/h2-14,17,21,34H,15-16,31H2,1H3,(H,33,37)/b29-23-.

What are the key properties of (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide?

(2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide has a molecular weight of 543.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-(aminomethyl)-3-anilino-1,3-oxazolidin-2-ylidene]-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-3-oxopropanamide is sourced from PubChem (CID 89003580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).