(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide

C25H31FN2O3 — CID 42318491

IUPAC(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H31FN2O3/c1-19(30-21-8-3-2-4-9-21)24(29)27-17-22-11-12-25(31-22)13-15-28(16-14-25)18-20-7-5-6-10-23(20)26/h2-10,19,22H,11-18H2,1H3,(H,27,29)/t19-,22+/m1/s1
InChIKeyBHJYHDZBNCPCRF-KNQAVFIVSA-N
MW426.53 g/mol
LogP3.92
Rot. Bonds7

About (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide

(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide (PubChem CID 42318491) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
PubChem CID42318491
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1
InChIInChI=1S/C25H31FN2O3/c1-19(30-21-8-3-2-4-9-21)24(29)27-17-22-11-12-25(31-22)13-15-28(16-14-25)18-20-7-5-6-10-23(20)26/h2-10,19,22H,11-18H2,1H3,(H,27,29)/t19-,22+/m1/s1
InChIKeyBHJYHDZBNCPCRF-KNQAVFIVSA-N
XLogP3.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N-[[(2R)-8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 26349362
N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42379776
2-ethyl-N-[[8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methylpyrazole-3-carboxamide
CID 45165529
2-methyl-N-[[(2R)-8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 42370794
3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
CID 74793489
(2S)-N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-2-phenylacetamide
CID 42343316
N-[[(2S)-8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42341477
N-[[(2S)-8-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
CID 42501115
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]but-3-enamide
CID 45209586
(E)-3-(3,4-difluorophenyl)-N-[[(2R)-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
CID 42246274
N-[[1-[(2,5-dimethylfuran-3-yl)methyl]piperidin-4-yl]methyl]-2-phenoxypropanamide
CID 121057623
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide?
The IUPAC name of (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide (CID 42318491) is (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide.
What is the SMILES notation for (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide?
The canonical SMILES for (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide is C[C@@H](Oc1ccccc1)C(=O)NC[C@@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1.
What is the InChIKey of (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide?
The InChIKey is BHJYHDZBNCPCRF-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-19(30-21-8-3-2-4-9-21)24(29)27-17-22-11-12-25(31-22)13-15-28(16-14-25)18-20-7-5-6-10-23(20)26/h2-10,19,22H,11-18H2,1H3,(H,27,29)/t19-,22+/m1/s1.
What are the key properties of (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide?
(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide has a molecular weight of 426.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide is sourced from PubChem (CID 42318491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).