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

C30H27FN4O7 — CID 142413610

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

1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 142413610) has the molecular formula C30H27FN4O7 and a molecular weight of 574.57 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 142413610
• Molecular Formula: C30H27FN4O7
• Molecular Weight: 574.57 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
• SMILES: COCCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)c2c2c1OCCO2
• InChI: InChI=1S/C30H27FN4O7/c1-38-11-12-39-23-16-21-24(26-25(23)40-13-14-41-26)27(33-17-32-21)42-22-8-7-19(15-20(22)31)35-29(37)30(9-10-30)28(36)34-18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3,(H,34,36)(H,35,37)
• InChIKey: MGQBSTAKSJQDLS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.57
LogP ≤ 5	4.72
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'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide (CID 142413610) is 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is COCCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)c2c2c1OCCO2.

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

The InChIKey is MGQBSTAKSJQDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O7/c1-38-11-12-39-23-16-21-24(26-25(23)40-13-14-41-26)27(33-17-32-21)42-22-8-7-19(15-20(22)31)35-29(37)30(9-10-30)28(36)34-18-5-3-2-4-6-18/h2-8,15-17H,9-14H2,1H3,(H,34,36)(H,35,37).

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

1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 574.57 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 142413610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).