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

C31H31N5O4 — CID 11613526

IUPAC2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3[nH]nc4ccccc34)C2=O)C(C)C)cc1
InChIInChI=1S/C31H31N5O4/c1-21(2)36(23-13-15-24(40-3)16-14-23)29(37)20-34-17-18-35(22-9-5-4-6-10-22)31(39)26(30(34)38)19-28-25-11-7-8-12-27(25)32-33-28/h4-18,21,26H,19-20H2,1-3H3,(H,32,33)
InChIKeyUDBSKDWEDIFMQS-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.52
Rot. Bonds8

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

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 11613526) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID11613526
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3[nH]nc4ccccc34)C2=O)C(C)C)cc1
InChIInChI=1S/C31H31N5O4/c1-21(2)36(23-13-15-24(40-3)16-14-23)29(37)20-34-17-18-35(22-9-5-4-6-10-22)31(39)26(30(34)38)19-28-25-11-7-8-12-27(25)32-33-28/h4-18,21,26H,19-20H2,1-3H3,(H,32,33)
InChIKeyUDBSKDWEDIFMQS-UHFFFAOYSA-N
XLogP4.52
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-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-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 11613526) is 2-[6-(2H-indazol-3-ylmethyl)-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-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-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-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]nc4ccccc34)C2=O)C(C)C)cc1.
What is the InChIKey of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is UDBSKDWEDIFMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-21(2)36(23-13-15-24(40-3)16-14-23)29(37)20-34-17-18-35(22-9-5-4-6-10-22)31(39)26(30(34)38)19-28-25-11-7-8-12-27(25)32-33-28/h4-18,21,26H,19-20H2,1-3H3,(H,32,33).
What are the key properties of 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 537.62 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 11613526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).