sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H30FN4NaO8S — CID 67918980

About sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67918980) has the molecular formula C32H30FN4NaO8S and a molecular weight of 672.67 g/mol. Its IUPAC name is sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 67918980
• Molecular Formula: C32H30FN4NaO8S
• Molecular Weight: 672.67 g/mol
• Exact Mass: 672.17
• IUPAC Name: sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCn1c(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)cc(=O)c2cc(F)c(N3CCCC3)cc21.[Na+]
• InChI: InChI=1S/C32H31FN4O8S.Na/c1-2-36-22-13-23(35-10-6-7-11-35)21(33)12-20(22)25(38)14-24(36)32(43)45-15-18-17-46-30-27(29(40)37(30)28(18)31(41)42)34-26(39)16-44-19-8-4-3-5-9-19;/h3-5,8-9,12-14,27,30H,2,6-7,10-11,15-17H2,1H3,(H,34,39)(H,41,42);/q;+1/p-1/t27-,30-;/m1./s1
• InChIKey: XPKUDZIJCGYKON-KJVMAEBTSA-M
• XLogP: -1.60
• TPSA: 150.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.67
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67918980) is sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCn1c(C(=O)OCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)cc(=O)c2cc(F)c(N3CCCC3)cc21.[Na+].

What is the InChIKey of sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is XPKUDZIJCGYKON-KJVMAEBTSA-M. The full InChI is InChI=1S/C32H31FN4O8S.Na/c1-2-36-22-13-23(35-10-6-7-11-35)21(33)12-20(22)25(38)14-24(36)32(43)45-15-18-17-46-30-27(29(40)37(30)28(18)31(41)42)34-26(39)16-44-19-8-4-3-5-9-19;/h3-5,8-9,12-14,27,30H,2,6-7,10-11,15-17H2,1H3,(H,34,39)(H,41,42);/q;+1/p-1/t27-,30-;/m1./s1.

What are the key properties of sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 672.67 g/mol, XLogP of -1.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-3-[(1-ethyl-6-fluoro-4-oxo-7-pyrrolidin-1-ylquinoline-2-carbonyl)oxymethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67918980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).