N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide

C32H32ClFN4O6 — CID 58249350

About N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide

N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide (PubChem CID 58249350) has the molecular formula C32H32ClFN4O6 and a molecular weight of 623.08 g/mol. Its IUPAC name is N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide
• PubChem CID: 58249350
• Molecular Formula: C32H32ClFN4O6
• Molecular Weight: 623.08 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4cccc(F)c4)cc3Cl)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H32ClFN4O6/c1-41-29-19-24-26(20-30(29)43-13-3-10-38-11-14-42-15-12-38)35-9-8-27(24)44-28-7-6-23(18-25(28)33)36-32(40)37-31(39)17-21-4-2-5-22(34)16-21/h2,4-9,16,18-20H,3,10-15,17H2,1H3,(H2,36,37,39,40)
• InChIKey: GBZOGGXSJLMPCI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.08
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide?

The IUPAC name of N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide (CID 58249350) is N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4cccc(F)c4)cc3Cl)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide?

The InChIKey is GBZOGGXSJLMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O6/c1-41-29-19-24-26(20-30(29)43-13-3-10-38-11-14-42-15-12-38)35-9-8-27(24)44-28-7-6-23(18-25(28)33)36-32(40)37-31(39)17-21-4-2-5-22(34)16-21/h2,4-9,16,18-20H,3,10-15,17H2,1H3,(H2,36,37,39,40).

What are the key properties of N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide?

N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 623.08 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 58249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).