N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide

C33H38FN3O2 — CID 67302677

About N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide (PubChem CID 67302677) has the molecular formula C33H38FN3O2 and a molecular weight of 527.68 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)-2-methylbenzamide.

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)-2-methylbenzamide
• PubChem CID: 67302677
• Molecular Formula: C33H38FN3O2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.29
• IUPAC Name: N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide
• SMILES: CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2ccccc2C)c2ccc(N3CCOCC3)c(F)c2)cc1
• InChI: InChI=1S/C33H38FN3O2/c1-3-24-8-10-25(11-9-24)19-35-20-28-29(21-35)30(28)22-37(33(38)27-7-5-4-6-23(27)2)26-12-13-32(31(34)18-26)36-14-16-39-17-15-36/h4-13,18,28-30H,3,14-17,19-22H2,1-2H3
• InChIKey: UWRLQVRSZKBILQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-methylbenzamide?

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)-2-methylbenzamide (CID 67302677) is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide.

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)-2-methylbenzamide?

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)-2-methylbenzamide is CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2ccccc2C)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)-2-methylbenzamide?

The InChIKey is UWRLQVRSZKBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O2/c1-3-24-8-10-25(11-9-24)19-35-20-28-29(21-35)30(28)22-37(33(38)27-7-5-4-6-23(27)2)26-12-13-32(31(34)18-26)36-14-16-39-17-15-36/h4-13,18,28-30H,3,14-17,19-22H2,1-2H3.

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)-2-methylbenzamide?

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide has a molecular weight of 527.68 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 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)-2-methylbenzamide is sourced from PubChem (CID 67302677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).