N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide

C29H42FN5O4 — CID 166569401

About N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide

N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide (PubChem CID 166569401) has the molecular formula C29H42FN5O4 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
• PubChem CID: 166569401
• Molecular Formula: C29H42FN5O4
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.32
• IUPAC Name: N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4ccc(F)cc4)CC2)NC3=O)CCOCC1
• InChI: InChI=1S/C29H42FN5O4/c1-22(36)32(2)29(10-19-39-20-11-29)27(38)35-13-8-28(9-14-35)21-24(31-26(28)37)7-12-33-15-17-34(18-16-33)25-5-3-23(30)4-6-25/h3-6,24H,7-21H2,1-2H3,(H,31,37)/t24-/m0/s1
• InChIKey: FKRGKWAEBYPSAJ-DEOSSOPVSA-N
• XLogP: 1.86
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The IUPAC name of N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide (CID 166569401) is N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide.

What is the SMILES notation for N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The canonical SMILES for N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide is CC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4ccc(F)cc4)CC2)NC3=O)CCOCC1.

What is the InChIKey of N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

The InChIKey is FKRGKWAEBYPSAJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H42FN5O4/c1-22(36)32(2)29(10-19-39-20-11-29)27(38)35-13-8-28(9-14-35)21-24(31-26(28)37)7-12-33-15-17-34(18-16-33)25-5-3-23(30)4-6-25/h3-6,24H,7-21H2,1-2H3,(H,31,37)/t24-/m0/s1.

What are the key properties of N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide?

N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide has a molecular weight of 543.68 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]oxan-4-yl]-N-methylacetamide is sourced from PubChem (CID 166569401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).