N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide

C37H36BrF2N3O4 — CID 135175523

About N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide (PubChem CID 135175523) has the molecular formula C37H36BrF2N3O4 and a molecular weight of 704.61 g/mol. Its IUPAC name is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
• PubChem CID: 135175523
• Molecular Formula: C37H36BrF2N3O4
• Molecular Weight: 704.61 g/mol
• Exact Mass: 703.19
• IUPAC Name: N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide
• SMILES: NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1
• InChI: InChI=1S/C37H36BrF2N3O4/c38-27-11-8-22-16-26(10-7-23(22)17-27)37(39,40)34(36(46)43-29-12-13-30(43)20-28(41)19-29)42-35(45)33(44)25-6-5-24-18-32(14-9-21(24)15-25)47-31-3-1-2-4-31/h5-11,14-18,28-31,34H,1-4,12-13,19-20,41H2,(H,42,45)
• InChIKey: VSHIXMMZYWUCOZ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The IUPAC name of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide (CID 135175523) is N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide.

What is the SMILES notation for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The canonical SMILES for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide is NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.

What is the InChIKey of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

The InChIKey is VSHIXMMZYWUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BrF2N3O4/c38-27-11-8-22-16-26(10-7-23(22)17-27)37(39,40)34(36(46)43-29-12-13-30(43)20-28(41)19-29)42-35(45)33(44)25-6-5-24-18-32(14-9-21(24)15-25)47-31-3-1-2-4-31/h5-11,14-18,28-31,34H,1-4,12-13,19-20,41H2,(H,42,45).

What are the key properties of N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide?

N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide has a molecular weight of 704.61 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide is sourced from PubChem (CID 135175523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).