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

C21H16FN5O6 — CID 171344034

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

(2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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 171344034) has the molecular formula C21H16FN5O6 and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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: 171344034
• Molecular Formula: C21H16FN5O6
• Molecular Weight: 453.39 g/mol
• Exact Mass: 453.11
• IUPAC Name: (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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(Nc3ccc(-n4c(=O)[nH][nH]c4=O)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H16FN5O6/c1-9-8-33-18-15(14(22)6-12-16(18)26(9)7-13(17(12)28)19(29)30)23-10-2-4-11(5-3-10)27-20(31)24-25-21(27)32/h2-7,9,23H,8H2,1H3,(H,24,31)(H,25,32)(H,29,30)/t9-/m0/s1
• InChIKey: NNSMHWIGPNGGGR-VIFPVBQESA-N
• XLogP: 1.70
• TPSA: 151.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 171344034) is (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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(Nc3ccc(-n4c(=O)[nH][nH]c4=O)cc3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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 NNSMHWIGPNGGGR-VIFPVBQESA-N. The full InChI is InChI=1S/C21H16FN5O6/c1-9-8-33-18-15(14(22)6-12-16(18)26(9)7-13(17(12)28)19(29)30)23-10-2-4-11(5-3-10)27-20(31)24-25-21(27)32/h2-7,9,23H,8H2,1H3,(H,24,31)(H,25,32)(H,29,30)/t9-/m0/s1.

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

(2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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 453.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[4-(3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-7-fluoro-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 171344034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).