7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C28H31FN4O7 — CID 67941841

About 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67941841) has the molecular formula C28H31FN4O7 and a molecular weight of 554.58 g/mol. Its IUPAC name is 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 67941841
• Molecular Formula: C28H31FN4O7
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.22
• IUPAC Name: 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCNCC3c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H31FN4O7/c1-12-17(24(28(39)40)33-23(12)22(13(2)34)26(33)36)10-31-6-5-30-9-21(31)15-8-20-16(7-19(15)29)25(35)18(27(37)38)11-32(20)14-3-4-14/h7-8,11-14,21-23,30,34H,3-6,9-10H2,1-2H3,(H,37,38)(H,39,40)/t12-,13?,21?,22+,23+/m0/s1
• InChIKey: YXNVUAVAVNQXIV-APSOZXRBSA-N
• XLogP: 1.32
• TPSA: 152.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 67941841) is 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C(CN3CCNCC3c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)[C@H]12.

What is the InChIKey of 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YXNVUAVAVNQXIV-APSOZXRBSA-N. The full InChI is InChI=1S/C28H31FN4O7/c1-12-17(24(28(39)40)33-23(12)22(13(2)34)26(33)36)10-31-6-5-30-9-21(31)15-8-20-16(7-19(15)29)25(35)18(27(37)38)11-32(20)14-3-4-14/h7-8,11-14,21-23,30,34H,3-6,9-10H2,1-2H3,(H,37,38)(H,39,40)/t12-,13?,21?,22+,23+/m0/s1.

What are the key properties of 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 554.58 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[[(4S,5R,6S)-2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methyl]piperazin-2-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67941841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).