8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one

C26H31FN2O3 — CID 45206886

IUPAC8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1
InChIInChI=1S/C26H31FN2O3/c1-19(14-20-6-7-23-24(15-20)32-18-31-23)16-28-12-10-26(11-13-28)9-8-25(30)29(26)17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3
InChIKeyBBYCDXQQOLFISO-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.39
Rot. Bonds6

About 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one

8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 45206886) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID45206886
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1
InChIInChI=1S/C26H31FN2O3/c1-19(14-20-6-7-23-24(15-20)32-18-31-23)16-28-12-10-26(11-13-28)9-8-25(30)29(26)17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3
InChIKeyBBYCDXQQOLFISO-UHFFFAOYSA-N
XLogP4.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717496
8-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717497
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508758
1-[(2-fluorophenyl)methyl]-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 42378887
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25294932
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 51113622

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one (CID 45206886) is 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one is CC(Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2Cc2ccccc2F)CC1.
What is the InChIKey of 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BBYCDXQQOLFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-19(14-20-6-7-23-24(15-20)32-18-31-23)16-28-12-10-26(11-13-28)9-8-25(30)29(26)17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3.
What are the key properties of 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 438.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 45206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).