8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H29F2N3O3 — CID 10072817

IUPAC8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(F)cc3F)OCCO1)CC2
InChIInChI=1S/C25H29F2N3O3/c26-19-7-8-21(22(27)17-19)25(32-15-16-33-25)9-4-12-29-13-10-24(11-14-29)23(31)28-18-30(24)20-5-2-1-3-6-20/h1-3,5-8,17H,4,9-16,18H2,(H,28,31)
InChIKeyXAVTZZKOKMHGAA-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.37
Rot. Bonds6

About 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10072817) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10072817
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(F)cc3F)OCCO1)CC2
InChIInChI=1S/C25H29F2N3O3/c26-19-7-8-21(22(27)17-19)25(32-15-16-33-25)9-4-12-29-13-10-24(11-14-29)23(31)28-18-30(24)20-5-2-1-3-6-20/h1-3,5-8,17H,4,9-16,18H2,(H,28,31)
InChIKeyXAVTZZKOKMHGAA-UHFFFAOYSA-N
XLogP3.37
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 20560268
8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium chloride
CID 10321888
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium
CID 10321889
1-[3-[2-(2,4-difluorophenyl)-4-methyl-1,3-dioxetan-2-yl]propyl]-4-phenylpiperazine
CID 54096102
8-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54025158
8-[3-(3-acetyl-7-methoxyindol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58968079
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
4-fluoro-2-methoxy-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428983
8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 19748858
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
2,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 56593077

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10072817) is 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCCC1(c3ccc(F)cc3F)OCCO1)CC2.
What is the InChIKey of 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XAVTZZKOKMHGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c26-19-7-8-21(22(27)17-19)25(32-15-16-33-25)9-4-12-29-13-10-24(11-14-29)23(31)28-18-30(24)20-5-2-1-3-6-20/h1-3,5-8,17H,4,9-16,18H2,(H,28,31).
What are the key properties of 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 457.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(2,4-difluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10072817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).