(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H34FN5O9S — CID 146613414

About (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 146613414) has the molecular formula C34H34FN5O9S and a molecular weight of 707.74 g/mol. Its IUPAC name is (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 146613414
• Molecular Formula: C34H34FN5O9S
• Molecular Weight: 707.74 g/mol
• Exact Mass: 707.21
• IUPAC Name: (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)C(=O)C(C(=O)O)CN5C4CC4)CC3)CS[C@H]12
• InChI: InChI=1S/C34H34FN5O9S/c35-23-13-21-24(39(20-6-7-20)15-22(29(21)42)32(44)45)14-25(23)37-8-10-38(11-9-37)34(48)49-16-19-17-50-31-27(30(43)40(31)28(19)33(46)47)36-26(41)12-18-4-2-1-3-5-18/h1-5,13-14,20,22,27,31H,6-12,15-17H2,(H,36,41)(H,44,45)(H,46,47)/t22?,27-,31-/m1/s1
• InChIKey: VBZLNQKHQWUEJJ-ZKYHWWIJSA-N
• XLogP: 1.93
• TPSA: 177.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 146613414) is (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)C(=O)C(C(=O)O)CN5C4CC4)CC3)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VBZLNQKHQWUEJJ-ZKYHWWIJSA-N. The full InChI is InChI=1S/C34H34FN5O9S/c35-23-13-21-24(39(20-6-7-20)15-22(29(21)42)32(44)45)14-25(23)37-8-10-38(11-9-37)34(48)49-16-19-17-50-31-27(30(43)40(31)28(19)33(46)47)36-26(41)12-18-4-2-1-3-5-18/h1-5,13-14,20,22,27,31H,6-12,15-17H2,(H,36,41)(H,44,45)(H,46,47)/t22?,27-,31-/m1/s1.

What are the key properties of (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 707.74 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 146613414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).