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

C28H27F4N5O9S — CID 67826461

IUPAC(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1[C@@H](OC(=O)C(F)(F)F)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12
InChIInChI=1S/C28H27F4N5O9S/c29-16-7-14-17(36(13-1-2-13)9-15(21(14)38)24(39)40)8-18(16)34-3-5-35(6-4-34)27(44)45-10-12-11-47-23-19(33)22(37(23)20(12)25(41)42)46-26(43)28(30,31)32/h7-9,13,19,22-23H,1-6,10-11,33H2,(H,39,40)(H,41,42)/t19-,22-,23-/m1/s1
InChIKeyZGZXFLFKMIEGBI-UEVCKROQSA-N
MW685.61 g/mol
LogP1.92
Rot. Bonds7

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

(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67826461) has the molecular formula C28H27F4N5O9S and a molecular weight of 685.61 g/mol. Its IUPAC name is (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67826461
Molecular FormulaC28H27F4N5O9S
Molecular Weight685.61 g/mol
Exact Mass685.15
IUPAC Name(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESN[C@@H]1[C@@H](OC(=O)C(F)(F)F)N2C(C(=O)O)=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12
InChIInChI=1S/C28H27F4N5O9S/c29-16-7-14-17(36(13-1-2-13)9-15(21(14)38)24(39)40)8-18(16)34-3-5-35(6-4-34)27(44)45-10-12-11-47-23-19(33)22(37(23)20(12)25(41)42)46-26(43)28(30,31)32/h7-9,13,19,22-23H,1-6,10-11,33H2,(H,39,40)(H,41,42)/t19-,22-,23-/m1/s1
InChIKeyZGZXFLFKMIEGBI-UEVCKROQSA-N
XLogP1.92
TPSA184.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67826461) is (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1[C@@H](OC(=O)C(F)(F)F)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,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZGZXFLFKMIEGBI-UEVCKROQSA-N. The full InChI is InChI=1S/C28H27F4N5O9S/c29-16-7-14-17(36(13-1-2-13)9-15(21(14)38)24(39)40)8-18(16)34-3-5-35(6-4-34)27(44)45-10-12-11-47-23-19(33)22(37(23)20(12)25(41)42)46-26(43)28(30,31)32/h7-9,13,19,22-23H,1-6,10-11,33H2,(H,39,40)(H,41,42)/t19-,22-,23-/m1/s1.
What are the key properties of (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 685.61 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8R)-7-amino-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-(2,2,2-trifluoroacetyl)oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).