methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C23H24FN5O4 — CID 142486808

About methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 142486808) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• PubChem CID: 142486808
• Molecular Formula: C23H24FN5O4
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.18
• IUPAC Name: methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• SMILES: COC(=O)c1cn2c3c(c(N4CCCN(c5cnccn5)CC4)c(F)cc3c1=O)OC[C@@H]2C
• InChI: InChI=1S/C23H24FN5O4/c1-14-13-33-22-19-15(21(30)16(12-29(14)19)23(31)32-2)10-17(24)20(22)28-7-3-6-27(8-9-28)18-11-25-4-5-26-18/h4-5,10-12,14H,3,6-9,13H2,1-2H3/t14-/m0/s1
• InChIKey: QLLCIXUAEDOTCK-AWEZNQCLSA-N
• XLogP: 2.39
• TPSA: 89.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The IUPAC name of methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 142486808) is methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

What is the SMILES notation for methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?

The canonical SMILES for methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is COC(=O)c1cn2c3c(c(N4CCCN(c5cnccn5)CC4)c(F)cc3c1=O)OC[C@@H]2C.

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

The InChIKey is QLLCIXUAEDOTCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-14-13-33-22-19-15(21(30)16(12-29(14)19)23(31)32-2)10-17(24)20(22)28-7-3-6-27(8-9-28)18-11-25-4-5-26-18/h4-5,10-12,14H,3,6-9,13H2,1-2H3/t14-/m0/s1.

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

methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-yl-1,4-diazepan-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 142486808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).