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

C22H24BrFN4O2 — CID 56593056

IUPAC4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrFN4O2/c23-17-6-4-16(5-7-17)20(29)25-10-13-27-11-8-22(9-12-27)21(30)26-15-28(22)19-3-1-2-18(24)14-19/h1-7,14H,8-13,15H2,(H,25,29)(H,26,30)
InChIKeyPYFQAQXMZAWSDV-UHFFFAOYSA-N
MW475.36 g/mol
LogP2.75
Rot. Bonds5

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

4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (PubChem CID 56593056) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
PubChem CID56593056
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC Name4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
SMILESO=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrFN4O2/c23-17-6-4-16(5-7-17)20(29)25-10-13-27-11-8-22(9-12-27)21(30)26-15-28(22)19-3-1-2-18(24)14-19/h1-7,14H,8-13,15H2,(H,25,29)(H,26,30)
InChIKeyPYFQAQXMZAWSDV-UHFFFAOYSA-N
XLogP2.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 52.75
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
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
Fluspiperone
CID 166535
Spiperone hydrochloride
CID 11957687
(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 56593054
3-Ethyl-8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
CID 13497176
3-N-(2-Fluoroethyl)spiperone
CID 129198
2-(4-Bromophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 2888798
N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)-4-(trifluoromethyl)benzamide
CID 25105714

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide (CID 56593056) is 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
The InChIKey is PYFQAQXMZAWSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c23-17-6-4-16(5-7-17)20(29)25-10-13-27-11-8-22(9-12-27)21(30)26-15-28(22)19-3-1-2-18(24)14-19/h1-7,14H,8-13,15H2,(H,25,29)(H,26,30).
What are the key properties of 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide?
4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide has a molecular weight of 475.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide is sourced from PubChem (CID 56593056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).