2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide

C33H39F2N3O2 — CID 142775279

About 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide

2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 142775279) has the molecular formula C33H39F2N3O2 and a molecular weight of 547.69 g/mol. Its IUPAC name is 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide
• PubChem CID: 142775279
• Molecular Formula: C33H39F2N3O2
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.30
• IUPAC Name: 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide
• SMILES: CCc1ccc(CN2CC3C(C2)C3CC2(c3ccc(N4CCOCC4)c(F)c3)C=CC=C(CC(N)=O)C2F)cc1
• InChI: InChI=1S/C33H39F2N3O2/c1-2-22-5-7-23(8-6-22)19-37-20-27-26(28(27)21-37)18-33(11-3-4-24(32(33)35)16-31(36)39)25-9-10-30(29(34)17-25)38-12-14-40-15-13-38/h3-11,17,26-28,32H,2,12-16,18-21H2,1H3,(H2,36,39)
• InChIKey: DEZWWYKZFQZTCR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide?

The IUPAC name of 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide (CID 142775279) is 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide.

What is the SMILES notation for 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide?

The canonical SMILES for 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide is CCc1ccc(CN2CC3C(C2)C3CC2(c3ccc(N4CCOCC4)c(F)c3)C=CC=C(CC(N)=O)C2F)cc1.

What is the InChIKey of 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide?

The InChIKey is DEZWWYKZFQZTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3O2/c1-2-22-5-7-23(8-6-22)19-37-20-27-26(28(27)21-37)18-33(11-3-4-24(32(33)35)16-31(36)39)25-9-10-30(29(34)17-25)38-12-14-40-15-13-38/h3-11,17,26-28,32H,2,12-16,18-21H2,1H3,(H2,36,39).

What are the key properties of 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide?

2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 547.69 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 142775279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).