(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

C26H33FN2O2 — CID 46208224

IUPAC(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESCC[C@@H](C)Oc1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C26H33FN2O2/c1-4-20(3)31-24-10-5-7-21(15-24)18-28-14-13-26(17-19(28)2)12-11-25(30)29(26)23-9-6-8-22(27)16-23/h5-10,15-16,19-20H,4,11-14,17-18H2,1-3H3/t19-,20+,26+/m0/s1
InChIKeyWSXWFQKZTIRBHT-OUDXUNEISA-N
MW424.56 g/mol
LogP5.55
Rot. Bonds6

About (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one

(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 46208224) has the molecular formula C26H33FN2O2 and a molecular weight of 424.56 g/mol. Its IUPAC name is (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
PubChem CID46208224
Molecular FormulaC26H33FN2O2
Molecular Weight424.56 g/mol
Exact Mass424.25
IUPAC Name(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
SMILESCC[C@@H](C)Oc1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1
InChIInChI=1S/C26H33FN2O2/c1-4-20(3)31-24-10-5-7-21(15-24)18-28-14-13-26(17-19(28)2)12-11-25(30)29(26)23-9-6-8-22(27)16-23/h5-10,15-16,19-20H,4,11-14,17-18H2,1-3H3/t19-,20+,26+/m0/s1
InChIKeyWSXWFQKZTIRBHT-OUDXUNEISA-N
XLogP5.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207946
(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
CID 46207945
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(2-methylphenyl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 46207823
(5R,7S)-8-[(3-chloro-4-hydroxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208219
(5S,7R)-1-(3-fluorophenyl)-8-(1H-indol-5-ylmethyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67407857
(5S,7R)-8-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 67406261
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[5-(2-methylpropyl)-1,3-oxazol-4-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 46208217
8-[(5-bromo-2-fluorophenyl)methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 77285506
1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-3-pyrimidin-2-yl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 68999832
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7S)-8-[(3-ethoxyphenyl)methyl]-1-(3-fluorophenyl)-3,7-dimethyl-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930555
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one (CID 46208224) is (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is CC[C@@H](C)Oc1cccc(CN2CC[C@]3(CCC(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.
What is the InChIKey of (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is WSXWFQKZTIRBHT-OUDXUNEISA-N. The full InChI is InChI=1S/C26H33FN2O2/c1-4-20(3)31-24-10-5-7-21(15-24)18-28-14-13-26(17-19(28)2)12-11-25(30)29(26)23-9-6-8-22(27)16-23/h5-10,15-16,19-20H,4,11-14,17-18H2,1-3H3/t19-,20+,26+/m0/s1.
What are the key properties of (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one?
(5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 424.56 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-[[3-[(2R)-butan-2-yl]oxyphenyl]methyl]-1-(3-fluorophenyl)-7-methyl-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 46208224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).