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

C31H30FN5O4 — CID 11613741

About 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-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-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 11613741) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 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-methoxyphenyl)-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-methoxyphenyl)-N-propan-2-ylacetamide
• PubChem CID: 11613741
• Molecular Formula: C31H30FN5O4
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3[nH]nc4cc(F)ccc34)C2=O)C(C)C)cc1
• InChI: InChI=1S/C31H30FN5O4/c1-20(2)37(23-10-12-24(41-3)13-11-23)29(38)19-35-15-16-36(22-7-5-4-6-8-22)31(40)26(30(35)39)18-28-25-14-9-21(32)17-27(25)33-34-28/h4-17,20,26H,18-19H2,1-3H3,(H,33,34)
• InChIKey: YLSABINEEGRQGI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl)-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-methoxyphenyl)-N-propan-2-ylacetamide (CID 11613741) is 2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3[nH]nc4cc(F)ccc34)C2=O)C(C)C)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-methoxyphenyl)-N-propan-2-ylacetamide?

The InChIKey is YLSABINEEGRQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-20(2)37(23-10-12-24(41-3)13-11-23)29(38)19-35-15-16-36(22-7-5-4-6-8-22)31(40)26(30(35)39)18-28-25-14-9-21(32)17-27(25)33-34-28/h4-17,20,26H,18-19H2,1-3H3,(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-methoxyphenyl)-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-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 555.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 11613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).