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

IUPACN-[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
SMILESCC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4ccc(F)cc4)CC2)NC3=O)CCOCC1
InChIInChI=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
InChIKeyFKRGKWAEBYPSAJ-DEOSSOPVSA-N
MW543.68 g/mol
LogP1.86
Rot. Bonds6

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 NameN-[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 CID166569401
Molecular FormulaC29H42FN5O4
Molecular Weight543.68 g/mol
Exact Mass543.32
IUPAC NameN-[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
SMILESCC(=O)N(C)C1(C(=O)N2CCC3(CC2)C[C@H](CCN2CCN(c4ccc(F)cc4)CC2)NC3=O)CCOCC1
InChIInChI=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
InChIKeyFKRGKWAEBYPSAJ-DEOSSOPVSA-N
XLogP1.86
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).