N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

C20H20F3N3O2 — CID 59138750

IUPACN-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCCC1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cnc2N1
InChIInChI=1S/C20H20F3N3O2/c1-3-14-11-28-17-9-15(10-24-18(17)25-14)26-19(27)16-5-4-13(8-12(16)2)6-7-20(21,22)23/h4-10,14H,3,11H2,1-2H3,(H,24,25)(H,26,27)/b7-6+
InChIKeyYXKLXAAUWWAPSI-VOTSOKGWSA-N
MW391.39 g/mol
LogP4.80
Rot. Bonds4

About N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide

N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (PubChem CID 59138750) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
PubChem CID59138750
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC NameN-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
SMILESCCC1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cnc2N1
InChIInChI=1S/C20H20F3N3O2/c1-3-14-11-28-17-9-15(10-24-18(17)25-14)26-19(27)16-5-4-13(8-12(16)2)6-7-20(21,22)23/h4-10,14H,3,11H2,1-2H3,(H,24,25)(H,26,27)/b7-6+
InChIKeyYXKLXAAUWWAPSI-VOTSOKGWSA-N
XLogP4.80
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The IUPAC name of N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide (CID 59138750) is N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide.
What is the SMILES notation for N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The canonical SMILES for N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is CCC1COc2cc(NC(=O)c3ccc(/C=C/C(F)(F)F)cc3C)cnc2N1.
What is the InChIKey of N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
The InChIKey is YXKLXAAUWWAPSI-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-3-14-11-28-17-9-15(10-24-18(17)25-14)26-19(27)16-5-4-13(8-12(16)2)6-7-20(21,22)23/h4-10,14H,3,11H2,1-2H3,(H,24,25)(H,26,27)/b7-6+.
What are the key properties of N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide?
N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide has a molecular weight of 391.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-2-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide is sourced from PubChem (CID 59138750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).