2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

C20H21FN6O4 — CID 154697460

About 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide

2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (PubChem CID 154697460) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• PubChem CID: 154697460
• Molecular Formula: C20H21FN6O4
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.16
• IUPAC Name: 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide
• SMILES: CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN([C@@H](C)CO)C3=O
• InChI: InChI=1S/C20H21FN6O4/c1-3-13-6-17-26(9-16(29)23-15-5-4-12(21)7-22-15)18-14(19(30)27(17)24-13)8-25(20(18)31)11(2)10-28/h4-7,11,28H,3,8-10H2,1-2H3,(H,22,23,29)/t11-/m0/s1
• InChIKey: RAJSGLJDEPSCQT-NSHDSACASA-N
• XLogP: 0.57
• TPSA: 121.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The IUPAC name of 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide (CID 154697460) is 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide.

What is the SMILES notation for 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The canonical SMILES for 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN([C@@H](C)CO)C3=O.

What is the InChIKey of 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

The InChIKey is RAJSGLJDEPSCQT-NSHDSACASA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-3-13-6-17-26(9-16(29)23-15-5-4-12(21)7-22-15)18-14(19(30)27(17)24-13)8-25(20(18)31)11(2)10-28/h4-7,11,28H,3,8-10H2,1-2H3,(H,22,23,29)/t11-/m0/s1.

What are the key properties of 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide?

2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide has a molecular weight of 428.42 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-ethyl-5-[(2S)-1-hydroxypropan-2-yl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(5-fluoro-2-pyridinyl)acetamide is sourced from PubChem (CID 154697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).