(2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C25H25FN4O5 — CID 16744820

About (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 16744820) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 16744820
• Molecular Formula: C25H25FN4O5
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.18
• IUPAC Name: (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CCN(C/C(=N/O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C25H25FN4O5/c1-15-14-35-24-21-17(23(31)18(25(32)33)12-30(15)21)11-19(26)22(24)29-9-7-28(8-10-29)13-20(27-34)16-5-3-2-4-6-16/h2-6,11-12,15,34H,7-10,13-14H2,1H3,(H,32,33)/b27-20-/t15-/m0/s1
• InChIKey: ZESGSRWLRJNCFC-DFDLQYTRSA-N
• XLogP: 2.79
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 16744820) is (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCN(C/C(=N/O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is ZESGSRWLRJNCFC-DFDLQYTRSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-15-14-35-24-21-17(23(31)18(25(32)33)12-30(15)21)11-19(26)22(24)29-9-7-28(8-10-29)13-20(27-34)16-5-3-2-4-6-16/h2-6,11-12,15,34H,7-10,13-14H2,1H3,(H,32,33)/b27-20-/t15-/m0/s1.

What are the key properties of (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 480.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-6-[4-[(2E)-2-hydroxyimino-2-phenylethyl]piperazin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 16744820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).