7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C21H27FN4O3 — CID 4885135

About 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 4885135) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• PubChem CID: 4885135
• Molecular Formula: C21H27FN4O3
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.21
• IUPAC Name: 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• SMILES: CCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OCC2C
• InChI: InChI=1S/C21H27FN4O3/c1-4-5-23-21(28)15-11-26-13(2)12-29-20-17(26)14(19(15)27)10-16(22)18(20)25-8-6-24(3)7-9-25/h10-11,13H,4-9,12H2,1-3H3,(H,23,28)
• InChIKey: NZGPWXXBUPXHPK-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 4885135) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

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

The canonical SMILES for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CCCNC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)OCC2C.

What is the InChIKey of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The InChIKey is NZGPWXXBUPXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-4-5-23-21(28)15-11-26-13(2)12-29-20-17(26)14(19(15)27)10-16(22)18(20)25-8-6-24(3)7-9-25/h10-11,13H,4-9,12H2,1-3H3,(H,23,28).

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

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-propyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 4885135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).