8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one

C31H39F2NO — CID 90776515

About 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one

8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one (PubChem CID 90776515) has the molecular formula C31H39F2NO and a molecular weight of 479.66 g/mol. Its IUPAC name is 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one.

Molecular Properties

• Compound Name: 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one
• PubChem CID: 90776515
• Molecular Formula: C31H39F2NO
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.30
• IUPAC Name: 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one
• SMILES: CCC(C)(C)C1CCC2(CC1)CC(C(C)C1=CC=C(C)CC1)=CC(=O)C(c1cc(F)cc(F)c1)=N2
• InChI: InChI=1S/C31H39F2NO/c1-6-30(4,5)25-11-13-31(14-12-25)19-24(21(3)22-9-7-20(2)8-10-22)17-28(35)29(34-31)23-15-26(32)18-27(33)16-23/h7,9,15-18,21,25H,6,8,10-14,19H2,1-5H3
• InChIKey: WYYGFHAAPZVROP-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one?

The IUPAC name of 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one (CID 90776515) is 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one.

What is the SMILES notation for 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one?

The canonical SMILES for 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one is CCC(C)(C)C1CCC2(CC1)CC(C(C)C1=CC=C(C)CC1)=CC(=O)C(c1cc(F)cc(F)c1)=N2.

What is the InChIKey of 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one?

The InChIKey is WYYGFHAAPZVROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2NO/c1-6-30(4,5)25-11-13-31(14-12-25)19-24(21(3)22-9-7-20(2)8-10-22)17-28(35)29(34-31)23-15-26(32)18-27(33)16-23/h7,9,15-18,21,25H,6,8,10-14,19H2,1-5H3.

What are the key properties of 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one?

8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one has a molecular weight of 479.66 g/mol, XLogP of 8.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluorophenyl)-3-(2-methylbutan-2-yl)-11-[1-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]-7-azaspiro[5.6]dodeca-7,10-dien-9-one is sourced from PubChem (CID 90776515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).