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

C24H28FN3O10 — CID 170454595

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

6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170454595) has the molecular formula C24H28FN3O10 and a molecular weight of 537.50 g/mol. Its IUPAC name is 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170454595
• Molecular Formula: C24H28FN3O10
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.18
• IUPAC Name: 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OC4OC(C(=O)O)C(O)C(O)C4O)cn1c23
• InChI: InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)/t10-,17?,18?,19?,21?,24?/m0/s1
• InChIKey: GACUZKDACXKMSN-NMYQJVDESA-N
• XLogP: -1.11
• TPSA: 171.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170454595) is 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OC4OC(C(=O)O)C(O)C(O)C4O)cn1c23.

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

The InChIKey is GACUZKDACXKMSN-NMYQJVDESA-N. The full InChI is InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)/t10-,17?,18?,19?,21?,24?/m0/s1.

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

6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 537.50 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170454595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).