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

C26H32FN3O3 — CID 20560268

IUPAC8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(F)ccc1C1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)OCCO1
InChIInChI=1S/C26H32FN3O3/c1-20-18-21(27)8-9-23(20)26(32-16-17-33-26)10-5-13-29-14-11-25(12-15-29)24(31)28-19-30(25)22-6-3-2-4-7-22/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,28,31)
InChIKeyRECNWBFVXXZAID-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.54
Rot. Bonds6

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

8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 20560268) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID20560268
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(F)ccc1C1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)OCCO1
InChIInChI=1S/C26H32FN3O3/c1-20-18-21(27)8-9-23(20)26(32-16-17-33-26)10-5-13-29-14-11-25(12-15-29)24(31)28-19-30(25)22-6-3-2-4-7-22/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,28,31)
InChIKeyRECNWBFVXXZAID-UHFFFAOYSA-N
XLogP3.54
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 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) is 8-[3-[2-(4-fluoro-2-methylphenyl)-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-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cc(F)ccc1C1(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)OCCO1.
What is the InChIKey of 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is RECNWBFVXXZAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-20-18-21(27)8-9-23(20)26(32-16-17-33-26)10-5-13-29-14-11-25(12-15-29)24(31)28-19-30(25)22-6-3-2-4-7-22/h2-4,6-9,18H,5,10-17,19H2,1H3,(H,28,31).
What are the key properties of 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 453.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(4-fluoro-2-methylphenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 20560268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).