heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate

C19H27F2N3O5 — CID 135298696

IUPACheptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
SMILESCCCC(CCC)OC(=O)C(F)(F)ON(C=O)C1C=C(c2ncco2)CN(C)C1
InChIInChI=1S/C19H27F2N3O5/c1-4-6-16(7-5-2)28-18(26)19(20,21)29-24(13-25)15-10-14(11-23(3)12-15)17-22-8-9-27-17/h8-10,13,15-16H,4-7,11-12H2,1-3H3
InChIKeyJHAQMRXQPLOIQD-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.87
Rot. Bonds11

About heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate

heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate (PubChem CID 135298696) has the molecular formula C19H27F2N3O5 and a molecular weight of 415.44 g/mol. Its IUPAC name is heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate.

Molecular Properties

Compound Nameheptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
PubChem CID135298696
Molecular FormulaC19H27F2N3O5
Molecular Weight415.44 g/mol
Exact Mass415.19
IUPAC Nameheptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate
SMILESCCCC(CCC)OC(=O)C(F)(F)ON(C=O)C1C=C(c2ncco2)CN(C)C1
InChIInChI=1S/C19H27F2N3O5/c1-4-6-16(7-5-2)28-18(26)19(20,21)29-24(13-25)15-10-14(11-23(3)12-15)17-22-8-9-27-17/h8-10,13,15-16H,4-7,11-12H2,1-3H3
InChIKeyJHAQMRXQPLOIQD-UHFFFAOYSA-N
XLogP2.87
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The IUPAC name of heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate (CID 135298696) is heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate.
What is the SMILES notation for heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The canonical SMILES for heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate is CCCC(CCC)OC(=O)C(F)(F)ON(C=O)C1C=C(c2ncco2)CN(C)C1.
What is the InChIKey of heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
The InChIKey is JHAQMRXQPLOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O5/c1-4-6-16(7-5-2)28-18(26)19(20,21)29-24(13-25)15-10-14(11-23(3)12-15)17-22-8-9-27-17/h8-10,13,15-16H,4-7,11-12H2,1-3H3.
What are the key properties of heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate?
heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate has a molecular weight of 415.44 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 2,2-difluoro-2-[formyl-[1-methyl-5-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-3-yl]amino]oxyacetate is sourced from PubChem (CID 135298696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).