(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C26H34F2N4O3 — CID 174317549

IUPAC(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC=CCC(F)(F)c1ccc(CC2CCC3(CC2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1
InChIInChI=1S/C26H34F2N4O3/c1-2-8-26(27,28)22-4-3-19(13-29-22)12-18-5-9-25(10-6-18)16-32(17-25)24(34)31-11-7-21-20(14-31)30-23(33)15-35-21/h2-4,13,18,20-21H,1,5-12,14-17H2,(H,30,33)/t20-,21+/m1/s1
InChIKeyJLPJNWNHUKZZAF-RTWAWAEBSA-N
MW488.58 g/mol
LogP3.49
Rot. Bonds5

About (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 174317549) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID174317549
Molecular FormulaC26H34F2N4O3
Molecular Weight488.58 g/mol
Exact Mass488.26
IUPAC Name(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC=CCC(F)(F)c1ccc(CC2CCC3(CC2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1
InChIInChI=1S/C26H34F2N4O3/c1-2-8-26(27,28)22-4-3-19(13-29-22)12-18-5-9-25(10-6-18)16-32(17-25)24(34)31-11-7-21-20(14-31)30-23(33)15-35-21/h2-4,13,18,20-21H,1,5-12,14-17H2,(H,30,33)/t20-,21+/m1/s1
InChIKeyJLPJNWNHUKZZAF-RTWAWAEBSA-N
XLogP3.49
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR,8aS)-6-[6-[[5-[1-(trifluoromethyl)cyclopropyl]-3-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784841
(4aS)-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 153259398
(4aR,8aS)-6-[6-[(5-methylsulfonyl-2-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784906
(4aR,8aS)-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155160531
(4aR,8aS)-6-[6-[[2-oxo-4-[1-(trifluoromethyl)cyclopropyl]-1-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784830
6-[6-[[2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784711
(4aR,8aS)-6-[6-[[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784922
(4aR,8aS)-6-(6-phenylmethoxy-2-azaspiro[3.3]heptane-2-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171100317
(4aR,8aS)-6-[6-[(1S)-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784899
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017
(4aR,8aS)-6-[3-[4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757167
(4aR,8aS)-6-[3-[4-(3-fluoropropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 155757160

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 174317549) is (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is C=CCC(F)(F)c1ccc(CC2CCC3(CC2)CN(C(=O)N2CC[C@@H]4OCC(=O)N[C@@H]4C2)C3)cn1.
What is the InChIKey of (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is JLPJNWNHUKZZAF-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-2-8-26(27,28)22-4-3-19(13-29-22)12-18-5-9-25(10-6-18)16-32(17-25)24(34)31-11-7-21-20(14-31)30-23(33)15-35-21/h2-4,13,18,20-21H,1,5-12,14-17H2,(H,30,33)/t20-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 488.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[7-[[6-(1,1-difluorobut-3-enyl)-3-pyridinyl]methyl]-2-azaspiro[3.5]nonane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 174317549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).