2-prop-2-ynylpent-4-ynyl (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-carboxylate

C26H28FN3O4 — CID 126673263

About 2-prop-2-ynylpent-4-ynyl (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-carboxylate

2-prop-2-ynylpent-4-ynyl (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-carboxylate (PubChem CID 126673263) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-prop-2-ynylpent-4-ynyl (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-carboxylate.

Molecular Properties

• Compound Name: 2-prop-2-ynylpent-4-ynyl (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-carboxylate
• PubChem CID: 126673263
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-prop-2-ynylpent-4-ynyl (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-carboxylate
• SMILES: C#CCC(CC#C)COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C
• InChI: InChI=1S/C26H28FN3O4/c1-5-7-18(8-6-2)16-34-26(32)20-14-30-17(3)15-33-25-22(30)19(24(20)31)13-21(27)23(25)29-11-9-28(4)10-12-29/h1-2,13-14,17-18H,7-12,15-16H2,3-4H3/t17-/m0/s1
• InChIKey: OIEYMMFRNYHSLM-KRWDZBQOSA-N
• XLogP: 2.67
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylpent-4-ynyl (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-carboxylate?

The IUPAC name of 2-prop-2-ynylpent-4-ynyl (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-carboxylate (CID 126673263) is 2-prop-2-ynylpent-4-ynyl (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-carboxylate.

What is the SMILES notation for 2-prop-2-ynylpent-4-ynyl (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-carboxylate?

The canonical SMILES for 2-prop-2-ynylpent-4-ynyl (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-carboxylate is C#CCC(CC#C)COC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OC[C@@H]2C.

What is the InChIKey of 2-prop-2-ynylpent-4-ynyl (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-carboxylate?

The InChIKey is OIEYMMFRNYHSLM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-5-7-18(8-6-2)16-34-26(32)20-14-30-17(3)15-33-25-22(30)19(24(20)31)13-21(27)23(25)29-11-9-28(4)10-12-29/h1-2,13-14,17-18H,7-12,15-16H2,3-4H3/t17-/m0/s1.

What are the key properties of 2-prop-2-ynylpent-4-ynyl (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-carboxylate?

2-prop-2-ynylpent-4-ynyl (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-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-ynylpent-4-ynyl (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-carboxylate is sourced from PubChem (CID 126673263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).