N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine

C20H18FIN4O3 — CID 163654120

About N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine

N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine (PubChem CID 163654120) has the molecular formula C20H18FIN4O3 and a molecular weight of 508.29 g/mol. Its IUPAC name is N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine.

Molecular Properties

• Compound Name: N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine
• PubChem CID: 163654120
• Molecular Formula: C20H18FIN4O3
• Molecular Weight: 508.29 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine
• SMILES: C=IN(C)Oc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OC
• InChI: InChI=1S/C20H18FIN4O3/c1-11-7-12-14(25-11)5-6-16(19(12)21)28-20-13-8-17(27-4)18(29-26(3)22-2)9-15(13)23-10-24-20/h5-10,25H,2H2,1,3-4H3
• InChIKey: IOSFFADSNXJZRS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.29
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine?

The IUPAC name of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine (CID 163654120) is N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine.

What is the SMILES notation for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine?

The canonical SMILES for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine is C=IN(C)Oc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OC.

What is the InChIKey of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine?

The InChIKey is IOSFFADSNXJZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FIN4O3/c1-11-7-12-14(25-11)5-6-16(19(12)21)28-20-13-8-17(27-4)18(29-26(3)22-2)9-15(13)23-10-24-20/h5-10,25H,2H2,1,3-4H3.

What are the key properties of N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine?

N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine has a molecular weight of 508.29 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxy-N-(methylidene-λ3-iodanyl)methanamine is sourced from PubChem (CID 163654120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).