1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

C29H33FN4O4 — CID 142269989

About 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone

1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (PubChem CID 142269989) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
• PubChem CID: 142269989
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone
• SMILES: COc1cc2c(Oc3ccc4c(c3F)C=C(C)CC4)ncnc2cc1OCCCN1CCN(C(C)=O)CC1
• InChI: InChI=1S/C29H33FN4O4/c1-19-5-6-21-7-8-25(28(30)22(21)15-19)38-29-23-16-26(36-3)27(17-24(23)31-18-32-29)37-14-4-9-33-10-12-34(13-11-33)20(2)35/h7-8,15-18H,4-6,9-14H2,1-3H3
• InChIKey: AHPYPRXZRXJFBJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone (CID 142269989) is 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is COc1cc2c(Oc3ccc4c(c3F)C=C(C)CC4)ncnc2cc1OCCCN1CCN(C(C)=O)CC1.

What is the InChIKey of 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?

The InChIKey is AHPYPRXZRXJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-19-5-6-21-7-8-25(28(30)22(21)15-19)38-29-23-16-26(36-3)27(17-24(23)31-18-32-29)37-14-4-9-33-10-12-34(13-11-33)20(2)35/h7-8,15-18H,4-6,9-14H2,1-3H3.

What are the key properties of 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone?

1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone has a molecular weight of 520.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(1-fluoro-7-methyl-5,6-dihydronaphthalen-2-yl)oxy]-6-methoxyquinazolin-7-yl]oxypropyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142269989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).