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

C31H31N5O4 — CID 11512174

IUPAC2-[6-(benzimidazol-1-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(Cn3cnc4ccccc43)C2=O)C(C)C)cc1
InChIInChI=1S/C31H31N5O4/c1-22(2)36(24-13-15-25(40-3)16-14-24)29(37)20-33-17-18-35(23-9-5-4-6-10-23)31(39)26(30(33)38)19-34-21-32-27-11-7-8-12-28(27)34/h4-18,21-22,26H,19-20H2,1-3H3
InChIKeyNRJDNRAIRWYEEK-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.45
Rot. Bonds8

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

2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 11512174) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID11512174
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-[6-(benzimidazol-1-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(Cn3cnc4ccccc43)C2=O)C(C)C)cc1
InChIInChI=1S/C31H31N5O4/c1-22(2)36(24-13-15-25(40-3)16-14-24)29(37)20-33-17-18-35(23-9-5-4-6-10-23)31(39)26(30(33)38)19-34-21-32-27-11-7-8-12-28(27)34/h4-18,21-22,26H,19-20H2,1-3H3
InChIKeyNRJDNRAIRWYEEK-UHFFFAOYSA-N
XLogP4.45
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 11592389
N-(4-methoxyphenyl)-2-[7-oxo-6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-4-phenyl-5,6-dihydro-1,4-diazepin-1-yl]-N-propan-2-ylacetamide
CID 143150314
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
2-[6-[(6-fluoro-2H-indazol-1-ium-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 143150315
[4-(benzimidazol-1-ylmethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 71780826
2-[2-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 19242790
2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 54269484
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
3-(4-methoxyphenyl)-N-phenyl-N-propan-2-ylpropanamide
CID 87009451
2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 16545006
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995397
N-phenyl-N-propan-2-yl-2-[2-[(4-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 16998698

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 11512174) is 2-[6-(benzimidazol-1-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-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-(benzimidazol-1-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(Cn3cnc4ccccc43)C2=O)C(C)C)cc1.
What is the InChIKey of 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is NRJDNRAIRWYEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-22(2)36(24-13-15-25(40-3)16-14-24)29(37)20-33-17-18-35(23-9-5-4-6-10-23)31(39)26(30(33)38)19-34-21-32-27-11-7-8-12-28(27)34/h4-18,21-22,26H,19-20H2,1-3H3.
What are the key properties of 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[6-(benzimidazol-1-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 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzimidazol-1-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 11512174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).