3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide

C41H42F2N14O9 — CID 175047295

About 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide

3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide (PubChem CID 175047295) has the molecular formula C41H42F2N14O9 and a molecular weight of 912.87 g/mol. Its IUPAC name is 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide.

Molecular Properties

• Compound Name: 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
• PubChem CID: 175047295
• Molecular Formula: C41H42F2N14O9
• Molecular Weight: 912.87 g/mol
• Exact Mass: 912.32
• IUPAC Name: 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide
• SMILES: CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C1CN(C(=O)O)C1)C3=O.CNc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C(C)COC)C3=O
• InChI: InChI=1S/C21H20FN7O5.C20H22FN7O4/c1-2-12-5-17-28(10-16(30)24-15-4-3-11(22)6-23-15)18-14(19(31)29(17)25-12)9-27(20(18)32)13-7-26(8-13)21(33)34;1-11(10-32-3)26-8-13-18(20(26)31)27(17-6-15(22-2)25-28(17)19(13)30)9-16(29)24-14-5-4-12(21)7-23-14/h3-6,13H,2,7-10H2,1H3,(H,33,34)(H,23,24,30);4-7,11H,8-10H2,1-3H3,(H,22,25)(H,23,24,29)
• InChIKey: JUBLAKGNSLCSGO-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 265.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.87
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide?

The IUPAC name of 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide (CID 175047295) is 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide.

What is the SMILES notation for 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide?

The canonical SMILES for 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide is CCc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C1CN(C(=O)O)C1)C3=O.CNc1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN(C(C)COC)C3=O.

What is the InChIKey of 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide?

The InChIKey is JUBLAKGNSLCSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O5.C20H22FN7O4/c1-2-12-5-17-28(10-16(30)24-15-4-3-11(22)6-23-15)18-14(19(31)29(17)25-12)9-27(20(18)32)13-7-26(8-13)21(33)34;1-11(10-32-3)26-8-13-18(20(26)31)27(17-6-15(22-2)25-28(17)19(13)30)9-16(29)24-14-5-4-12(21)7-23-14/h3-6,13H,2,7-10H2,1H3,(H,33,34)(H,23,24,30);4-7,11H,8-10H2,1-3H3,(H,22,25)(H,23,24,29).

What are the key properties of 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide?

3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide has a molecular weight of 912.87 g/mol, XLogP of 1.25, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-ethyl-8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-5-yl]azetidine-1-carboxylic acid;N-(5-fluoro-2-pyridinyl)-2-[5-(1-methoxypropan-2-yl)-11-(methylamino)-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetamide is sourced from PubChem (CID 175047295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).