N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide

C35H41FN4O3 — CID 67302476

About N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide

N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide (PubChem CID 67302476) has the molecular formula C35H41FN4O3 and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 67302476
• Molecular Formula: C35H41FN4O3
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide
• SMILES: CCc1ccc(CN2CC3C(C2)C3CN(C(=O)C(C)NC(=O)c2ccccc2)c2ccc(N3CCOCC3)c(F)c2)cc1
• InChI: InChI=1S/C35H41FN4O3/c1-3-25-9-11-26(12-10-25)20-38-21-29-30(22-38)31(29)23-40(35(42)24(2)37-34(41)27-7-5-4-6-8-27)28-13-14-33(32(36)19-28)39-15-17-43-18-16-39/h4-14,19,24,29-31H,3,15-18,20-23H2,1-2H3,(H,37,41)
• InChIKey: LHEBJLFTCXWMFC-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
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-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide (CID 67302476) is N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide is CCc1ccc(CN2CC3C(C2)C3CN(C(=O)C(C)NC(=O)c2ccccc2)c2ccc(N3CCOCC3)c(F)c2)cc1.

What is the InChIKey of N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide?

The InChIKey is LHEBJLFTCXWMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN4O3/c1-3-25-9-11-26(12-10-25)20-38-21-29-30(22-38)31(29)23-40(35(42)24(2)37-34(41)27-7-5-4-6-8-27)28-13-14-33(32(36)19-28)39-15-17-43-18-16-39/h4-14,19,24,29-31H,3,15-18,20-23H2,1-2H3,(H,37,41).

What are the key properties of N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide?

N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide has a molecular weight of 584.74 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 67302476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).