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

C30H30ClN5O4 — CID 52943036

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

N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride (PubChem CID 52943036) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride
• PubChem CID: 52943036
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride
• SMILES: CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(O)cc1.Cl
• InChI: InChI=1S/C30H29N5O4.ClH/c1-20(2)35(22-12-14-23(36)15-13-22)28(37)19-33-16-17-34(21-8-4-3-5-9-21)30(39)25(29(33)38)18-27-24-10-6-7-11-26(24)31-32-27;/h3-17,20,25,36H,18-19H2,1-2H3,(H,31,32);1H
• InChIKey: LRWGDWQMZTWDLJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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 N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride?

The IUPAC name of N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride (CID 52943036) is N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride.

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

The canonical SMILES for N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride is CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2[nH]nc3ccccc23)C1=O)c1ccc(O)cc1.Cl.

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

The InChIKey is LRWGDWQMZTWDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.ClH/c1-20(2)35(22-12-14-23(36)15-13-22)28(37)19-33-16-17-34(21-8-4-3-5-9-21)30(39)25(29(33)38)18-27-24-10-6-7-11-26(24)31-32-27;/h3-17,20,25,36H,18-19H2,1-2H3,(H,31,32);1H.

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

N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride has a molecular weight of 560.05 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-ylacetamide;hydrochloride is sourced from PubChem (CID 52943036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).