1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide

C21H20ClFN8O5 — CID 3700258

About 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide

1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide (PubChem CID 3700258) has the molecular formula C21H20ClFN8O5 and a molecular weight of 518.89 g/mol. Its IUPAC name is 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide
• PubChem CID: 3700258
• Molecular Formula: C21H20ClFN8O5
• Molecular Weight: 518.89 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide
• SMILES: NC(=O)c1nnn(C2CC3C(=O)N4CCC(NC(=O)c5ccc(F)c(Cl)c5)C4C(=O)N3C2)c1C(N)=O
• InChI: InChI=1S/C21H20ClFN8O5/c22-10-5-8(1-2-11(10)23)19(34)26-12-3-4-29-15(12)21(36)30-7-9(6-13(30)20(29)35)31-16(18(25)33)14(17(24)32)27-28-31/h1-2,5,9,12-13,15H,3-4,6-7H2,(H2,24,32)(H2,25,33)(H,26,34)
• InChIKey: NOGCUCRGZYSBOM-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 186.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.89
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide?

The IUPAC name of 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide (CID 3700258) is 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide.

What is the SMILES notation for 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide?

The canonical SMILES for 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide is NC(=O)c1nnn(C2CC3C(=O)N4CCC(NC(=O)c5ccc(F)c(Cl)c5)C4C(=O)N3C2)c1C(N)=O.

What is the InChIKey of 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide?

The InChIKey is NOGCUCRGZYSBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN8O5/c22-10-5-8(1-2-11(10)23)19(34)26-12-3-4-29-15(12)21(36)30-7-9(6-13(30)20(29)35)31-16(18(25)33)14(17(24)32)27-28-31/h1-2,5,9,12-13,15H,3-4,6-7H2,(H2,24,32)(H2,25,33)(H,26,34).

What are the key properties of 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide?

1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide has a molecular weight of 518.89 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[(3-chloro-4-fluorobenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]triazole-4,5-dicarboxamide is sourced from PubChem (CID 3700258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).