sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

C18H15F3N3NaO4 — CID 173280732

IUPACsodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESO=C(O)C1=C(/C=C/c2ccccn2)C[C@@H]2CN(C(=O)C(F)(F)F)[C@@H]3C(=O)N1[C@H]23.[H-].[Na+]
InChIInChI=1S/C18H14F3N3O4.Na.H/c19-18(20,21)17(28)23-8-10-7-9(4-5-11-3-1-2-6-22-11)13(16(26)27)24-12(10)14(23)15(24)25;;/h1-6,10,12,14H,7-8H2,(H,26,27);;/q;+1;-1/b5-4+;;/t10-,12-,14+;;/m1../s1
InChIKeyYLIFCSZGVYWHEW-MDPBGYNHSA-N
MW417.32 g/mol
LogP-1.45
Rot. Bonds3

About sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid

sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (PubChem CID 173280732) has the molecular formula C18H15F3N3NaO4 and a molecular weight of 417.32 g/mol. Its IUPAC name is sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
PubChem CID173280732
Molecular FormulaC18H15F3N3NaO4
Molecular Weight417.32 g/mol
Exact Mass417.09
IUPAC Namesodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid
SMILESO=C(O)C1=C(/C=C/c2ccccn2)C[C@@H]2CN(C(=O)C(F)(F)F)[C@@H]3C(=O)N1[C@H]23.[H-].[Na+]
InChIInChI=1S/C18H14F3N3O4.Na.H/c19-18(20,21)17(28)23-8-10-7-9(4-5-11-3-1-2-6-22-11)13(16(26)27)24-12(10)14(23)15(24)25;;/h1-6,10,12,14H,7-8H2,(H,26,27);;/q;+1;-1/b5-4+;;/t10-,12-,14+;;/m1../s1
InChIKeyYLIFCSZGVYWHEW-MDPBGYNHSA-N
XLogP-1.45
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The IUPAC name of sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid (CID 173280732) is sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid.
What is the SMILES notation for sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The canonical SMILES for sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is O=C(O)C1=C(/C=C/c2ccccn2)C[C@@H]2CN(C(=O)C(F)(F)F)[C@@H]3C(=O)N1[C@H]23.[H-].[Na+].
What is the InChIKey of sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
The InChIKey is YLIFCSZGVYWHEW-MDPBGYNHSA-N. The full InChI is InChI=1S/C18H14F3N3O4.Na.H/c19-18(20,21)17(28)23-8-10-7-9(4-5-11-3-1-2-6-22-11)13(16(26)27)24-12(10)14(23)15(24)25;;/h1-6,10,12,14H,7-8H2,(H,26,27);;/q;+1;-1/b5-4+;;/t10-,12-,14+;;/m1../s1.
What are the key properties of sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid?
sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid has a molecular weight of 417.32 g/mol, XLogP of -1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(3S,6R,10R)-2-oxo-8-[(E)-2-pyridin-2-ylethenyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid is sourced from PubChem (CID 173280732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).