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

C35H35N7O4 — CID 46228814

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

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 46228814) has the molecular formula C35H35N7O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• PubChem CID: 46228814
• Molecular Formula: C35H35N7O4
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.28
• IUPAC Name: 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
• SMILES: COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3ccn[nH]3)(Cc3[nH]nc4ccccc34)C2=O)C(C)C)cc1
• InChI: InChI=1S/C35H35N7O4/c1-24(2)42(27-13-15-28(46-3)16-14-27)32(43)23-40-19-20-41(26-9-5-4-6-10-26)34(45)35(33(40)44,21-25-17-18-36-37-25)22-31-29-11-7-8-12-30(29)38-39-31/h4-20,24H,21-23H2,1-3H3,(H,36,37)(H,38,39)
• InChIKey: JGMDZJQNTNTJQG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 46228814) is 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

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

The canonical SMILES for 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3ccn[nH]3)(Cc3[nH]nc4ccccc34)C2=O)C(C)C)cc1.

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

The InChIKey is JGMDZJQNTNTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O4/c1-24(2)42(27-13-15-28(46-3)16-14-27)32(43)23-40-19-20-41(26-9-5-4-6-10-26)34(45)35(33(40)44,21-25-17-18-36-37-25)22-31-29-11-7-8-12-30(29)38-39-31/h4-20,24H,21-23H2,1-3H3,(H,36,37)(H,38,39).

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

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 617.71 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-6-(1H-pyrazol-5-ylmethyl)-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 46228814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).