(2S)-6-(1H-benzimidazol-4-ylamino)-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

C20H15FN4O4 — CID 142486658

About (2S)-6-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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 142486658) has the molecular formula C20H15FN4O4 and a molecular weight of 394.36 g/mol. Its IUPAC name is (2S)-6-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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: 142486658
• Molecular Formula: C20H15FN4O4
• Molecular Weight: 394.36 g/mol
• Exact Mass: 394.11
• IUPAC Name: (2S)-6-(1H-benzimidazol-4-ylamino)-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(Nc3cccc4[nH]cnc34)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C20H15FN4O4/c1-9-7-29-19-15(24-14-4-2-3-13-16(14)23-8-22-13)12(21)5-10-17(19)25(9)6-11(18(10)26)20(27)28/h2-6,8-9,24H,7H2,1H3,(H,22,23)(H,27,28)/t9-/m0/s1
• InChIKey: GYMIXSKVBFMYIW-VIFPVBQESA-N
• XLogP: 3.41
• TPSA: 109.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.36
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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 142486658) is (2S)-6-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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(Nc3cccc4[nH]cnc34)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (2S)-6-(1H-benzimidazol-4-ylamino)-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 GYMIXSKVBFMYIW-VIFPVBQESA-N. The full InChI is InChI=1S/C20H15FN4O4/c1-9-7-29-19-15(24-14-4-2-3-13-16(14)23-8-22-13)12(21)5-10-17(19)25(9)6-11(18(10)26)20(27)28/h2-6,8-9,24H,7H2,1H3,(H,22,23)(H,27,28)/t9-/m0/s1.

What are the key properties of (2S)-6-(1H-benzimidazol-4-ylamino)-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-(1H-benzimidazol-4-ylamino)-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 394.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(1H-benzimidazol-4-ylamino)-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 142486658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).