1,3-dihydroxypropan-2-yl 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

C21H26FN3O6 — CID 67378110

About 1,3-dihydroxypropan-2-yl 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

1,3-dihydroxypropan-2-yl 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 67378110) has the molecular formula C21H26FN3O6 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 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: 1,3-dihydroxypropan-2-yl 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: 67378110
• Molecular Formula: C21H26FN3O6
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.18
• IUPAC Name: 1,3-dihydroxypropan-2-yl 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: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OC(CO)CO)cn1c23
• InChI: InChI=1S/C21H26FN3O6/c1-12-11-30-20-17-14(7-16(22)18(20)24-5-3-23(2)4-6-24)19(28)15(8-25(12)17)21(29)31-13(9-26)10-27/h7-8,12-13,26-27H,3-6,9-11H2,1-2H3
• InChIKey: UHTRGRHUSUHHSE-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 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 1,3-dihydroxypropan-2-yl 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 67378110) is 1,3-dihydroxypropan-2-yl 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 1,3-dihydroxypropan-2-yl 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 1,3-dihydroxypropan-2-yl 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 CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OC(CO)CO)cn1c23.

What is the InChIKey of 1,3-dihydroxypropan-2-yl 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 UHTRGRHUSUHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6/c1-12-11-30-20-17-14(7-16(22)18(20)24-5-3-23(2)4-6-24)19(28)15(8-25(12)17)21(29)31-13(9-26)10-27/h7-8,12-13,26-27H,3-6,9-11H2,1-2H3.

What are the key properties of 1,3-dihydroxypropan-2-yl 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?

1,3-dihydroxypropan-2-yl 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 435.45 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl 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 67378110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).