8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide

C27H27FN8O5 — CID 166784797

About 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide

8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide (PubChem CID 166784797) has the molecular formula C27H27FN8O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
• PubChem CID: 166784797
• Molecular Formula: C27H27FN8O5
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
• SMILES: COCC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(C(=O)N(C)Cc4cccnc4)nn3c2=O)C1=O
• InChI: InChI=1S/C27H27FN8O5/c1-16(15-41-3)34-13-19-24(27(34)40)35(14-22(37)31-21-7-6-18(28)11-30-21)23-9-20(32-36(23)25(19)38)26(39)33(2)12-17-5-4-8-29-10-17/h4-11,16H,12-15H2,1-3H3,(H,30,31,37)
• InChIKey: FXIQBLPSBPVSDN-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 144.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The IUPAC name of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide (CID 166784797) is 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide.

What is the SMILES notation for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The canonical SMILES for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide is COCC(C)N1Cc2c(n(CC(=O)Nc3ccc(F)cn3)c3cc(C(=O)N(C)Cc4cccnc4)nn3c2=O)C1=O.

What is the InChIKey of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The InChIKey is FXIQBLPSBPVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O5/c1-16(15-41-3)34-13-19-24(27(34)40)35(14-22(37)31-21-7-6-18(28)11-30-21)23-9-20(32-36(23)25(19)38)26(39)33(2)12-17-5-4-8-29-10-17/h4-11,16H,12-15H2,1-3H3,(H,30,31,37).

What are the key properties of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide has a molecular weight of 562.56 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-(1-methoxypropan-2-yl)-N-methyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide is sourced from PubChem (CID 166784797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).