2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide

C30H27F2N5O3 — CID 11635265

About 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide

2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide (PubChem CID 11635265) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
• PubChem CID: 11635265
• Molecular Formula: C30H27F2N5O3
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
• SMILES: CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3cc(F)ccc23)C1=O)c1ccc(F)cc1
• InChI: InChI=1S/C30H27F2N5O3/c1-19(2)37(23-11-8-20(31)9-12-23)28(38)18-35-14-15-36(22-6-4-3-5-7-22)30(40)25(29(35)39)17-27-24-13-10-21(32)16-26(24)33-34-27/h3-16,19,25H,17-18H2,1-2H3,(H,33,34)
• InChIKey: CEHAQRHKZVSPBB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?

The IUPAC name of 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide (CID 11635265) is 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?

The canonical SMILES for 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3cc(F)ccc23)C1=O)c1ccc(F)cc1.

What is the InChIKey of 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?

The InChIKey is CEHAQRHKZVSPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-19(2)37(23-11-8-20(31)9-12-23)28(38)18-35-14-15-36(22-6-4-3-5-7-22)30(40)25(29(35)39)17-27-24-13-10-21(32)16-26(24)33-34-27/h3-16,19,25H,17-18H2,1-2H3,(H,33,34).

What are the key properties of 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide?

2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide has a molecular weight of 543.57 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 11635265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).