(6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H21FN9O6S+ — CID 139663563

About (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139663563) has the molecular formula C18H21FN9O6S+ and a molecular weight of 510.49 g/mol. Its IUPAC name is (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139663563
• Molecular Formula: C18H21FN9O6S+
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.13
• IUPAC Name: (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCF)CS[C@H]12)c1noc(N)n1
• InChI: InChI=1S/C18H20FN9O6S/c1-33-24-10(13-23-18(21)34-25-13)14(29)22-11-15(30)28-12(17(31)32)8(7-35-16(11)28)6-26-4-2-9(20)27(26)5-3-19/h2,4,11,16,20H,3,5-7H2,1H3,(H4,21,22,23,25,29,31,32)/p+1/t11-,16-/m1/s1
• InChIKey: IOYDSWJMBGXKBA-BDJLRTHQSA-O
• XLogP: -1.92
• TPSA: 208.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139663563) is (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc(N)n3CCF)CS[C@H]12)c1noc(N)n1.

What is the InChIKey of (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is IOYDSWJMBGXKBA-BDJLRTHQSA-O. The full InChI is InChI=1S/C18H20FN9O6S/c1-33-24-10(13-23-18(21)34-25-13)14(29)22-11-15(30)28-12(17(31)32)8(7-35-16(11)28)6-26-4-2-9(20)27(26)5-3-19/h2,4,11,16,20H,3,5-7H2,1H3,(H4,21,22,23,25,29,31,32)/p+1/t11-,16-/m1/s1.

What are the key properties of (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.49 g/mol, XLogP of -1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[3-amino-2-(2-fluoroethyl)pyrazol-1-ium-1-yl]methyl]-7-[[2-(5-amino-1,2,4-oxadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139663563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).