(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H28FN5O7S — CID 146613145

IUPAC(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CS[C@H]12
InChIInChI=1S/C27H28FN5O7S/c1-13(34)30-21-24(36)33-22(26(37)38)14(12-41-25(21)33)11-40-27(39)17-10-32(15-2-3-15)19-9-20(31-6-4-29-5-7-31)18(28)8-16(19)23(17)35/h8-10,15,21,25,29H,2-7,11-12H2,1H3,(H,30,34)(H,37,38)/t21-,25-/m1/s1
InChIKeyKGEKSIGSXQBXAY-PXDATVDWSA-N
MW585.61 g/mol
LogP0.80
Rot. Bonds7

About (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 146613145) has the molecular formula C27H28FN5O7S and a molecular weight of 585.61 g/mol. Its IUPAC name is (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID146613145
Molecular FormulaC27H28FN5O7S
Molecular Weight585.61 g/mol
Exact Mass585.17
IUPAC Name(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CS[C@H]12
InChIInChI=1S/C27H28FN5O7S/c1-13(34)30-21-24(36)33-22(26(37)38)14(12-41-25(21)33)11-40-27(39)17-10-32(15-2-3-15)19-9-20(31-6-4-29-5-7-31)18(28)8-16(19)23(17)35/h8-10,15,21,25,29H,2-7,11-12H2,1H3,(H,30,34)(H,37,38)/t21-,25-/m1/s1
InChIKeyKGEKSIGSXQBXAY-PXDATVDWSA-N
XLogP0.80
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-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)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 146613145) is (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)CS[C@H]12.
What is the InChIKey of (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is KGEKSIGSXQBXAY-PXDATVDWSA-N. The full InChI is InChI=1S/C27H28FN5O7S/c1-13(34)30-21-24(36)33-22(26(37)38)14(12-41-25(21)33)11-40-27(39)17-10-32(15-2-3-15)19-9-20(31-6-4-29-5-7-31)18(28)8-16(19)23(17)35/h8-10,15,21,25,29H,2-7,11-12H2,1H3,(H,30,34)(H,37,38)/t21-,25-/m1/s1.
What are the key properties of (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-acetamido-3-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 146613145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).