1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C30H26ClFN4O7 — CID 142413631

About 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 142413631) has the molecular formula C30H26ClFN4O7 and a molecular weight of 609.01 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 142413631
• Molecular Formula: C30H26ClFN4O7
• Molecular Weight: 609.01 g/mol
• Exact Mass: 608.15
• IUPAC Name: 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COCCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3F)c2c2c1OCCO2
• InChI: InChI=1S/C30H26ClFN4O7/c1-39-10-11-40-23-15-21-24(26-25(23)41-12-13-42-26)27(34-16-33-21)43-22-7-6-19(14-20(22)32)36-29(38)30(8-9-30)28(37)35-18-4-2-17(31)3-5-18/h2-7,14-16H,8-13H2,1H3,(H,35,37)(H,36,38)
• InChIKey: MPDAPHISTGISIS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 142413631) is 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is COCCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5)CC4)cc3F)c2c2c1OCCO2.

What is the InChIKey of 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is MPDAPHISTGISIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O7/c1-39-10-11-40-23-15-21-24(26-25(23)41-12-13-42-26)27(34-16-33-21)43-22-7-6-19(14-20(22)32)36-29(38)30(8-9-30)28(37)35-18-4-2-17(31)3-5-18/h2-7,14-16H,8-13H2,1H3,(H,35,37)(H,36,38).

What are the key properties of 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 609.01 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 142413631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).