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

C26H31FN2O4 — CID 95717496

IUPAC8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2OCc2ccccc2F)CC1
InChIInChI=1S/C26H31FN2O4/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)33-17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3/t19-/m0/s1
InChIKeyGGRKSBIZMLYOQJ-IBGZPJMESA-N
MW454.54 g/mol
LogP4.32
Rot. Bonds7

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

8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 95717496) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID95717496
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2OCc2ccccc2F)CC1
InChIInChI=1S/C26H31FN2O4/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)33-17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3/t19-/m0/s1
InChIKeyGGRKSBIZMLYOQJ-IBGZPJMESA-N
XLogP4.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717497
8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 45206886
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508758
[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25294932
2-[[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]oxymethyl]pyridine
CID 99953756
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
1-phenylmethoxy-8-[2-(2,4,6-trifluorophenyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56852502
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 114828301
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one (CID 95717496) is 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one is C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CCC(=O)N2OCc2ccccc2F)CC1.
What is the InChIKey of 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is GGRKSBIZMLYOQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31FN2O4/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)33-17-21-4-2-3-5-22(21)27/h2-7,15,19H,8-14,16-18H2,1H3/t19-/m0/s1.
What are the key properties of 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one?
8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 454.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95717496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).