(2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C24H24FN3O4 — CID 86573487

About (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 86573487) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 86573487
• Molecular Formula: C24H24FN3O4
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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(c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C24H24FN3O4/c1-14-13-32-23-20-16(22(29)17(24(30)31)11-28(14)20)10-18(25)21(23)27-9-8-26(2)19(12-27)15-6-4-3-5-7-15/h3-7,10-11,14,19H,8-9,12-13H2,1-2H3,(H,30,31)/t14-,19?/m0/s1
• InChIKey: PSHGURONELHXJB-KTQQKIMGSA-N
• XLogP: 3.29
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 86573487) is (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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(c4ccccc4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is PSHGURONELHXJB-KTQQKIMGSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-14-13-32-23-20-16(22(29)17(24(30)31)11-28(14)20)10-18(25)21(23)27-9-8-26(2)19(12-27)15-6-4-3-5-7-15/h3-7,10-11,14,19H,8-9,12-13H2,1-2H3,(H,30,31)/t14-,19?/m0/s1.

What are the key properties of (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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 437.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-fluoro-2-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)-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 86573487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).