3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

C27H24F3N5O4 — CID 69159741

IUPAC3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCOC3=O)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H24F3N5O4/c1-3-32-22-13-21(17-9-16(2)10-18(11-17)24-14-31-15-39-24)33-35(25(22)36)23-12-19(5-6-20(23)27(28,29)30)34-7-4-8-38-26(34)37/h5-6,9-15,32H,3-4,7-8H2,1-2H3
InChIKeyOTPHXKAXKFEMAL-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.66
Rot. Bonds6

About 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one

3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (PubChem CID 69159741) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
PubChem CID69159741
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCOC3=O)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C27H24F3N5O4/c1-3-32-22-13-21(17-9-16(2)10-18(11-17)24-14-31-15-39-24)33-35(25(22)36)23-12-19(5-6-20(23)27(28,29)30)34-7-4-8-38-26(34)37/h5-6,9-15,32H,3-4,7-8H2,1-2H3
InChIKeyOTPHXKAXKFEMAL-UHFFFAOYSA-N
XLogP5.66
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one (CID 69159741) is 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is CCNc1cc(-c2cc(C)cc(-c3cnco3)c2)nn(-c2cc(N3CCCOC3=O)ccc2C(F)(F)F)c1=O.
What is the InChIKey of 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
The InChIKey is OTPHXKAXKFEMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-3-32-22-13-21(17-9-16(2)10-18(11-17)24-14-31-15-39-24)33-35(25(22)36)23-12-19(5-6-20(23)27(28,29)30)34-7-4-8-38-26(34)37/h5-6,9-15,32H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one?
3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one has a molecular weight of 539.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(ethylamino)-3-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-6-oxopyridazin-1-yl]-4-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 69159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).