3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

C26H30F2N2O2 — CID 74793489

IUPAC3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESCc1ccccc1CN1CCC2(CCC(CNC(=O)C=Cc3c(F)cccc3F)O2)CC1
InChIInChI=1S/C26H30F2N2O2/c1-19-5-2-3-6-20(19)18-30-15-13-26(14-16-30)12-11-21(32-26)17-29-25(31)10-9-22-23(27)7-4-8-24(22)28/h2-10,21H,11-18H2,1H3,(H,29,31)
InChIKeyIQZVIFHHUZAALZ-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.62
Rot. Bonds6

About 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide

3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (PubChem CID 74793489) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
PubChem CID74793489
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide
SMILESCc1ccccc1CN1CCC2(CCC(CNC(=O)C=Cc3c(F)cccc3F)O2)CC1
InChIInChI=1S/C26H30F2N2O2/c1-19-5-2-3-6-20(19)18-30-15-13-26(14-16-30)12-11-21(32-26)17-29-25(31)10-9-22-23(27)7-4-8-24(22)28/h2-10,21H,11-18H2,1H3,(H,29,31)
InChIKeyIQZVIFHHUZAALZ-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(2R)-N-[[(2S)-8-[(2-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-phenoxypropanamide
CID 42318491
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
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]but-3-enamide
CID 45209586
N-[[8-[(2,6-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]furan-2-carboxamide
CID 45198123
2-methyl-N-[[(2R)-8-(naphthalen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 42370794
(2S)-N-[[(2R)-8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methoxy-2-phenylacetamide
CID 42343316
2-(3-fluorophenyl)-N-[[(2R)-8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 125161801
N-[[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
CID 74791922
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 45210366
N-[[(2R)-8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 42213678

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide (CID 74793489) is 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is Cc1ccccc1CN1CCC2(CCC(CNC(=O)C=Cc3c(F)cccc3F)O2)CC1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
The InChIKey is IQZVIFHHUZAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-19-5-2-3-6-20(19)18-30-15-13-26(14-16-30)12-11-21(32-26)17-29-25(31)10-9-22-23(27)7-4-8-24(22)28/h2-10,21H,11-18H2,1H3,(H,29,31).
What are the key properties of 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide?
3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-[[8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 74793489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).