4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C43H57FN4O2 — CID 172596070

About 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 172596070) has the molecular formula C43H57FN4O2 and a molecular weight of 680.95 g/mol. Its IUPAC name is 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172596070
• Molecular Formula: C43H57FN4O2
• Molecular Weight: 680.95 g/mol
• Exact Mass: 680.45
• IUPAC Name: 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCCCCC(C)(CCCC)COc1nc(N2CCCCCC2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3
• InChI: InChI=1S/C43H57FN4O2/c1-7-10-14-20-43(6,19-11-8-2)27-50-42-46-37-26-34(33-25-31(49)24-30-17-18-36(44)32(9-3)38(30)33)40-35(23-28(4)29(5)45-40)39(37)41(47-42)48-21-15-12-13-16-22-48/h17-18,23-26,28-29,49H,7-16,19-22,27H2,1-6H3
• InChIKey: ATQZPRVUTRULCM-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.95
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 172596070) is 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCCCCC(C)(CCCC)COc1nc(N2CCCCCC2)c2c3c(c(-c4cc(O)cc5ccc(F)c(CC)c45)cc2n1)=NC(C)C(C)C=3.

What is the InChIKey of 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is ATQZPRVUTRULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57FN4O2/c1-7-10-14-20-43(6,19-11-8-2)27-50-42-46-37-26-34(33-25-31(49)24-30-17-18-36(44)32(9-3)38(30)33)40-35(23-28(4)29(5)45-40)39(37)41(47-42)48-21-15-12-13-16-22-48/h17-18,23-26,28-29,49H,7-16,19-22,27H2,1-6H3.

What are the key properties of 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 680.95 g/mol, XLogP of 9.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(azepan-1-yl)-3-(2-butyl-2-methylheptoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-6-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172596070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).