(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C29H32FN3O2 — CID 129457381

IUPAC(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(Cc3cccc(OCc4ccccn4)c3)CC2)C[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C29H32FN3O2/c1-32-26(17-22-8-10-24(30)11-9-22)19-29(28(32)34)12-15-33(16-13-29)20-23-5-4-7-27(18-23)35-21-25-6-2-3-14-31-25/h2-11,14,18,26H,12-13,15-17,19-21H2,1H3/t26-/m0/s1
InChIKeyPGRYBZFOOOKUEB-SANMLTNESA-N
MW473.59 g/mol
LogP4.86
Rot. Bonds7

About (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one

(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 129457381) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID129457381
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(Cc3cccc(OCc4ccccn4)c3)CC2)C[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C29H32FN3O2/c1-32-26(17-22-8-10-24(30)11-9-22)19-29(28(32)34)12-15-33(16-13-29)20-23-5-4-7-27(18-23)35-21-25-6-2-3-14-31-25/h2-11,14,18,26H,12-13,15-17,19-21H2,1H3/t26-/m0/s1
InChIKeyPGRYBZFOOOKUEB-SANMLTNESA-N
XLogP4.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 110150486
(3R)-3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 125019346
8-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46977039
(5S)-3-methyl-7-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95869955
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 120906669
(3S)-2-methyl-3-(pyridin-2-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one
CID 124968480
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
2-[[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 146037998
(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990039
(3R)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990038
2-[[3-[[3-(3-methoxyphenoxy)azetidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 77097732
4-(4-fluorophenyl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidin-4-ol;hydrochloride
CID 171667363

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 129457381) is (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(Cc3cccc(OCc4ccccn4)c3)CC2)C[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is PGRYBZFOOOKUEB-SANMLTNESA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-32-26(17-22-8-10-24(30)11-9-22)19-29(28(32)34)12-15-33(16-13-29)20-23-5-4-7-27(18-23)35-21-25-6-2-3-14-31-25/h2-11,14,18,26H,12-13,15-17,19-21H2,1H3/t26-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one?
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 473.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 129457381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).