sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

C22H17F3N3NaO5 — CID 59952904

IUPACsodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESO=C([O-])C1=C(/C=C2\CCN(c3ccccc3)C2=O)CC2CN(C(=O)C(F)(F)F)C3C(=O)N1[C@H]23.[Na+]
InChIInChI=1S/C22H18F3N3O5.Na/c23-22(24,25)21(33)27-10-13-9-12(16(20(31)32)28-15(13)17(27)19(28)30)8-11-6-7-26(18(11)29)14-4-2-1-3-5-14;/h1-5,8,13,15,17H,6-7,9-10H2,(H,31,32);/q;+1/p-1/b11-8+;/t13?,15-,17?;/m1./s1
InChIKeyVVRDOHYUWITDFD-BJPFXKPPSA-M
MW483.38 g/mol
LogP-2.64
Rot. Bonds3

About sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate

sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (PubChem CID 59952904) has the molecular formula C22H17F3N3NaO5 and a molecular weight of 483.38 g/mol. Its IUPAC name is sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.

Molecular Properties

Compound Namesodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
PubChem CID59952904
Molecular FormulaC22H17F3N3NaO5
Molecular Weight483.38 g/mol
Exact Mass483.10
IUPAC Namesodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate
SMILESO=C([O-])C1=C(/C=C2\CCN(c3ccccc3)C2=O)CC2CN(C(=O)C(F)(F)F)C3C(=O)N1[C@H]23.[Na+]
InChIInChI=1S/C22H18F3N3O5.Na/c23-22(24,25)21(33)27-10-13-9-12(16(20(31)32)28-15(13)17(27)19(28)30)8-11-6-7-26(18(11)29)14-4-2-1-3-5-14;/h1-5,8,13,15,17H,6-7,9-10H2,(H,31,32);/q;+1/p-1/b11-8+;/t13?,15-,17?;/m1./s1
InChIKeyVVRDOHYUWITDFD-BJPFXKPPSA-M
XLogP-2.64
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 5-2.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The IUPAC name of sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate (CID 59952904) is sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate.
What is the SMILES notation for sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The canonical SMILES for sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is O=C([O-])C1=C(/C=C2\CCN(c3ccccc3)C2=O)CC2CN(C(=O)C(F)(F)F)C3C(=O)N1[C@H]23.[Na+].
What is the InChIKey of sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
The InChIKey is VVRDOHYUWITDFD-BJPFXKPPSA-M. The full InChI is InChI=1S/C22H18F3N3O5.Na/c23-22(24,25)21(33)27-10-13-9-12(16(20(31)32)28-15(13)17(27)19(28)30)8-11-6-7-26(18(11)29)14-4-2-1-3-5-14;/h1-5,8,13,15,17H,6-7,9-10H2,(H,31,32);/q;+1/p-1/b11-8+;/t13?,15-,17?;/m1./s1.
What are the key properties of sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate?
sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate has a molecular weight of 483.38 g/mol, XLogP of -2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (10R)-2-oxo-8-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylate is sourced from PubChem (CID 59952904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).