N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide

C33H38FN3O3 — CID 67302771

About N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide (PubChem CID 67302771) has the molecular formula C33H38FN3O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide
• PubChem CID: 67302771
• Molecular Formula: C33H38FN3O3
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.29
• IUPAC Name: N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide
• SMILES: CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2cccc(OC)c2)c2ccc(N3CCOCC3)c(F)c2)cc1
• InChI: InChI=1S/C33H38FN3O3/c1-3-23-7-9-24(10-8-23)19-35-20-28-29(21-35)30(28)22-37(33(38)25-5-4-6-27(17-25)39-2)26-11-12-32(31(34)18-26)36-13-15-40-16-14-36/h4-12,17-18,28-30H,3,13-16,19-22H2,1-2H3
• InChIKey: HBHFQBTXMRMCPP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?

The IUPAC name of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide (CID 67302771) is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide.

What is the SMILES notation for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?

The canonical SMILES for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide is CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2cccc(OC)c2)c2ccc(N3CCOCC3)c(F)c2)cc1.

What is the InChIKey of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?

The InChIKey is HBHFQBTXMRMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O3/c1-3-23-7-9-24(10-8-23)19-35-20-28-29(21-35)30(28)22-37(33(38)25-5-4-6-27(17-25)39-2)26-11-12-32(31(34)18-26)36-13-15-40-16-14-36/h4-12,17-18,28-30H,3,13-16,19-22H2,1-2H3.

What are the key properties of N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide?

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide has a molecular weight of 543.68 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 67302771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).