3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one

C28H32FN3O3 — CID 142917617

IUPAC3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(CCCN2CCC(c3ccc4c(c3)OCO4)CC2)C(c2ccc(F)cc2)=NC12CCCC2
InChIInChI=1S/C28H32FN3O3/c29-23-7-4-21(5-8-23)26-30-28(12-1-2-13-28)27(33)32(26)15-3-14-31-16-10-20(11-17-31)22-6-9-24-25(18-22)35-19-34-24/h4-9,18,20H,1-3,10-17,19H2
InChIKeyMNXROMLKILGCLO-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.73
Rot. Bonds6

About 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one

3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 142917617) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID142917617
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESO=C1N(CCCN2CCC(c3ccc4c(c3)OCO4)CC2)C(c2ccc(F)cc2)=NC12CCCC2
InChIInChI=1S/C28H32FN3O3/c29-23-7-4-21(5-8-23)26-30-28(12-1-2-13-28)27(33)32(26)15-3-14-31-16-10-20(11-17-31)22-6-9-24-25(18-22)35-19-34-24/h4-9,18,20H,1-3,10-17,19H2
InChIKeyMNXROMLKILGCLO-UHFFFAOYSA-N
XLogP4.73
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Butyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 44436448
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 10460423
(5R)-3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917279
3-[[1-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]methyl]-2-ethyl-5,5-bis(4-fluorophenyl)imidazol-4-one
CID 142917393
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]pentyl]-5,5-bis(4-fluorophenyl)-2-propylimidazol-4-one
CID 142917403
(5R)-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-1-yl]propyl]-5-ethyl-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917465
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
CID 142917608
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one;2,2,2-trifluoroacetic acid
CID 10394432
3-[3-[4-(1,3-Benzodioxol-5-yl)piperidin-1-yl]propyl]-5-(3-fluorophenyl)-5-(4-fluorophenyl)-2-methylimidazol-4-one
CID 10394433
3-(1,3-Benzodioxol-5-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 31946484
2-Amino-3-[3-(1,3-benzodioxol-5-yl)propyl]-5-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]imidazol-4-one
CID 44530233
8-[3-(1,3-Benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 45206886

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one (CID 142917617) is 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one is O=C1N(CCCN2CCC(c3ccc4c(c3)OCO4)CC2)C(c2ccc(F)cc2)=NC12CCCC2.
What is the InChIKey of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is MNXROMLKILGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c29-23-7-4-21(5-8-23)26-30-28(12-1-2-13-28)27(33)32(26)15-3-14-31-16-10-20(11-17-31)22-6-9-24-25(18-22)35-19-34-24/h4-9,18,20H,1-3,10-17,19H2.
What are the key properties of 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one?
3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 477.58 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propyl]-2-(4-fluorophenyl)-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 142917617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).