N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide

C29H33FN4O3 — CID 67307588

About N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide (PubChem CID 67307588) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 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)-1,2-oxazole-5-carboxamide.

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)-1,2-oxazole-5-carboxamide
• PubChem CID: 67307588
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide
• SMILES: CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2ccno2)c2ccc(N3CCOCC3)c(F)c2)cc1
• InChI: InChI=1S/C29H33FN4O3/c1-2-20-3-5-21(6-4-20)16-32-17-23-24(18-32)25(23)19-34(29(35)28-9-10-31-37-28)22-7-8-27(26(30)15-22)33-11-13-36-14-12-33/h3-10,15,23-25H,2,11-14,16-19H2,1H3
• InChIKey: YCJZXLKCBWJZHU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 62.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-1,2-oxazole-5-carboxamide?

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)-1,2-oxazole-5-carboxamide (CID 67307588) is N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide.

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)-1,2-oxazole-5-carboxamide?

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)-1,2-oxazole-5-carboxamide is CCc1ccc(CN2CC3C(C2)C3CN(C(=O)c2ccno2)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)-1,2-oxazole-5-carboxamide?

The InChIKey is YCJZXLKCBWJZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-2-20-3-5-21(6-4-20)16-32-17-23-24(18-32)25(23)19-34(29(35)28-9-10-31-37-28)22-7-8-27(26(30)15-22)33-11-13-36-14-12-33/h3-10,15,23-25H,2,11-14,16-19H2,1H3.

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)-1,2-oxazole-5-carboxamide?

N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 67307588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).