3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

C25H28F2N2O3 — CID 42191894

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C25H28F2N2O3/c26-20-5-2-19(12-21(20)27)14-28-10-1-8-25(15-28)9-11-29(16-25)24(30)7-4-18-3-6-22-23(13-18)32-17-31-22/h2-3,5-6,12-13H,1,4,7-11,14-17H2/t25-/m1/s1
InChIKeyMCJLZSPMMRRYEI-RUZDIDTESA-N
MW442.51 g/mol
LogP4.14
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 42191894) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID42191894
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIInChI=1S/C25H28F2N2O3/c26-20-5-2-19(12-21(20)27)14-28-10-1-8-25(15-28)9-11-29(16-25)24(30)7-4-18-3-6-22-23(13-18)32-17-31-22/h2-3,5-6,12-13H,1,4,7-11,14-17H2/t25-/m1/s1
InChIKeyMCJLZSPMMRRYEI-RUZDIDTESA-N
XLogP4.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-4,4,4-trifluorobutan-1-one
CID 42403983
methyl 5-[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-5-oxopentanoate
CID 42240701
3-[2-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 42299965
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
cyclopenten-1-yl-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 45186865
1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42518118
1-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 45221335
5-[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-1H-pyridin-2-one
CID 45224663
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45182786
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 55716469

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 42191894) is 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(Cc3ccc(F)c(F)c3)C2)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is MCJLZSPMMRRYEI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28F2N2O3/c26-20-5-2-19(12-21(20)27)14-28-10-1-8-25(15-28)9-11-29(16-25)24(30)7-4-18-3-6-22-23(13-18)32-17-31-22/h2-3,5-6,12-13H,1,4,7-11,14-17H2/t25-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 442.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 42191894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).