4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

C23H26BrFN4O2 — CID 56593054

IUPAC4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyRFKXAYJUFUZBMA-INIZCTEOSA-N
MW489.39 g/mol
LogP3.13
Rot. Bonds5

About 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide

4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide (PubChem CID 56593054) has the molecular formula C23H26BrFN4O2 and a molecular weight of 489.39 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
PubChem CID56593054
Molecular FormulaC23H26BrFN4O2
Molecular Weight489.39 g/mol
Exact Mass488.12
IUPAC Name4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
InChIKeyRFKXAYJUFUZBMA-INIZCTEOSA-N
XLogP3.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Spiperone
CID 5265
N-Methylspiroperidol
CID 119146
N-(4-(4-(3-aminocarbonyl-phenyl)-piperazin-1-yl)-butyl)-4-bromo-benzamide
CID 16066765
Fluspiperone
CID 166535
Spiperone hydrochloride
CID 11957687
3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
2'-Iodospiperone
CID 128389
2-(4-Bromophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 2888798
4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
CID 145704745
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 25105714
8-(4-(4-Fluorophenyl)-4-oxobutyl)-1-phenyl-3-propyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
CID 380265
3-Ethyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 13497176

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide (CID 56593054) is 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide is C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
The InChIKey is RFKXAYJUFUZBMA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide?
4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide has a molecular weight of 489.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]benzamide is sourced from PubChem (CID 56593054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).