1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

C36H35F2N5O7 — CID 90452614

About 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 90452614) has the molecular formula C36H35F2N5O7 and a molecular weight of 687.70 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 90452614
• Molecular Formula: C36H35F2N5O7
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.25
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• SMILES: CCn1cc(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C36H35F2N5O7/c1-3-42-22-27(35(45)43(36(42)46)25-8-5-23(37)6-9-25)34(44)40-24-7-10-31(28(38)19-24)50-30-11-12-39-29-21-33(32(47-2)20-26(29)30)49-16-4-13-41-14-17-48-18-15-41/h5-12,19-22H,3-4,13-18H2,1-2H3,(H,40,44)
• InChIKey: IHDYOFLXCUAKSS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 90452614) is 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is CCn1cc(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is IHDYOFLXCUAKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O7/c1-3-42-22-27(35(45)43(36(42)46)25-8-5-23(37)6-9-25)34(44)40-24-7-10-31(28(38)19-24)50-30-11-12-39-29-21-33(32(47-2)20-26(29)30)49-16-4-13-41-14-17-48-18-15-41/h5-12,19-22H,3-4,13-18H2,1-2H3,(H,40,44).

What are the key properties of 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 687.70 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 90452614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).