N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide

C35H34FN5O6 — CID 170694445

About N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide (PubChem CID 170694445) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide
• PubChem CID: 170694445
• Molecular Formula: C35H34FN5O6
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H34FN5O6/c1-23-4-7-25(8-5-23)41-14-12-38-33(35(41)43)34(42)39-24-6-9-30(27(36)20-24)47-29-10-11-37-28-22-32(31(44-2)21-26(28)29)46-17-3-13-40-15-18-45-19-16-40/h4-12,14,20-22H,3,13,15-19H2,1-2H3,(H,39,42)
• InChIKey: UYNRMCOJEUGXFU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide (CID 170694445) is N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nccn(-c5ccc(C)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide?

The InChIKey is UYNRMCOJEUGXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O6/c1-23-4-7-25(8-5-23)41-14-12-38-33(35(41)43)34(42)39-24-6-9-30(27(36)20-24)47-29-10-11-37-28-22-32(31(44-2)21-26(28)29)46-17-3-13-40-15-18-45-19-16-40/h4-12,14,20-22H,3,13,15-19H2,1-2H3,(H,39,42).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide has a molecular weight of 639.68 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(4-methylphenyl)-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 170694445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).