1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one

C32H40FN3O4 — CID 133066938

About 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one

1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one (PubChem CID 133066938) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 133066938
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one
• SMILES: Cc1onc(C(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)c1COc1ccc(F)cc1
• InChI: InChI=1S/C32H40FN3O4/c1-23(2)20-30(37)36-19-11-7-5-4-6-10-18-35(21-25-12-8-9-13-29(25)36)32(38)31-28(24(3)40-34-31)22-39-27-16-14-26(33)15-17-27/h8-9,12-17,23H,4-7,10-11,18-22H2,1-3H3
• InChIKey: OQASMXADRMASIA-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one (CID 133066938) is 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one is Cc1onc(C(=O)N2CCCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)c1COc1ccc(F)cc1.

What is the InChIKey of 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is OQASMXADRMASIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-23(2)20-30(37)36-19-11-7-5-4-6-10-18-35(21-25-12-8-9-13-29(25)36)32(38)31-28(24(3)40-34-31)22-39-27-16-14-26(33)15-17-27/h8-9,12-17,23H,4-7,10-11,18-22H2,1-3H3.

What are the key properties of 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one?

1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 549.69 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 133066938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).