pyridin-2-ylmethyl 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

C24H25FN4O4 — CID 4829132

About pyridin-2-ylmethyl 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

pyridin-2-ylmethyl 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 4829132) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is pyridin-2-ylmethyl 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: pyridin-2-ylmethyl 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: 4829132
• Molecular Formula: C24H25FN4O4
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.19
• IUPAC Name: pyridin-2-ylmethyl 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)OCc4ccccn4)cn1c23
• InChI: InChI=1S/C24H25FN4O4/c1-15-13-32-23-20-17(11-19(25)21(23)28-9-7-27(2)8-10-28)22(30)18(12-29(15)20)24(31)33-14-16-5-3-4-6-26-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3
• InChIKey: KOXSDLXDBHYENW-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 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 pyridin-2-ylmethyl 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 4829132) is pyridin-2-ylmethyl 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 pyridin-2-ylmethyl 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 pyridin-2-ylmethyl 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)OCc4ccccn4)cn1c23.

What is the InChIKey of pyridin-2-ylmethyl 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 KOXSDLXDBHYENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-15-13-32-23-20-17(11-19(25)21(23)28-9-7-27(2)8-10-28)22(30)18(12-29(15)20)24(31)33-14-16-5-3-4-6-26-16/h3-6,11-12,15H,7-10,13-14H2,1-2H3.

What are the key properties of pyridin-2-ylmethyl 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?

pyridin-2-ylmethyl 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 452.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 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 4829132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).