N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

C35H37FN4O6 — CID 59813395

About N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (PubChem CID 59813395) has the molecular formula C35H37FN4O6 and a molecular weight of 628.70 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
• PubChem CID: 59813395
• Molecular Formula: C35H37FN4O6
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc4c(C(=O)Nc5cc(C(C)(C)C)on5)cccc4c3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H37FN4O6/c1-35(2,3)31-21-32(39-46-31)38-34(41)24-8-5-7-23-22(24)9-10-28(33(23)36)45-27-11-12-37-26-20-30(29(42-4)19-25(26)27)44-16-6-13-40-14-17-43-18-15-40/h5,7-12,19-21H,6,13-18H2,1-4H3,(H,38,39,41)
• InChIKey: FMTLXXXIYYLBLP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 108.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide (CID 59813395) is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is COc1cc2c(Oc3ccc4c(C(=O)Nc5cc(C(C)(C)C)on5)cccc4c3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

The InChIKey is FMTLXXXIYYLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O6/c1-35(2,3)31-21-32(39-46-31)38-34(41)24-8-5-7-23-22(24)9-10-28(33(23)36)45-27-11-12-37-26-20-30(29(42-4)19-25(26)27)44-16-6-13-40-14-17-43-18-15-40/h5,7-12,19-21H,6,13-18H2,1-4H3,(H,38,39,41).

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide has a molecular weight of 628.70 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-fluoro-6-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxynaphthalene-1-carboxamide is sourced from PubChem (CID 59813395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).