2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide

C25H31N5O3 — CID 57223338

IUPAC2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
SMILESCOc1ccccc1C1CC(N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)27-23(31)16-30-21(17-10-6-5-7-11-17)15-18(14-20(24(30)32)28-29-26)19-12-8-9-13-22(19)33-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,31)
InChIKeyNVFIFBIGTKBDDZ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.74
Rot. Bonds6

About 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide

2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide (PubChem CID 57223338) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
PubChem CID57223338
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
SMILESCOc1ccccc1C1CC(N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1
InChIInChI=1S/C25H31N5O3/c1-25(2,3)27-23(31)16-30-21(17-10-6-5-7-11-17)15-18(14-20(24(30)32)28-29-26)19-12-8-9-13-22(19)33-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,31)
InChIKeyNVFIFBIGTKBDDZ-UHFFFAOYSA-N
XLogP4.74
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 54202250
methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
CID 67624604
2-[3-amino-5-(2-methylphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 15908914
N-(3-azido-2-oxo-5,7-diphenylazepan-1-yl)-3,3-dimethylbutanamide
CID 54378637
N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 67726038
N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
CID 67726022
N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 54436253
2-[3-azido-5-(cyclohexylmethyl)-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-N-tert-butylacetamide
CID 54572718
N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
CID 54126865
2-[4-(2-methoxyphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 82303598
4-[[3-(2-methoxyphenyl)cyclobutyl]amino]butanoic acid
CID 60782936
(2S,4R)-2-(azidomethyl)-4-(2-methoxyphenyl)oxolane
CID 125456577

Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide (CID 57223338) is 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide is COc1ccccc1C1CC(N=[N+]=[N-])C(=O)N(CC(=O)NC(C)(C)C)C(c2ccccc2)C1.
What is the InChIKey of 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
The InChIKey is NVFIFBIGTKBDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-25(2,3)27-23(31)16-30-21(17-10-6-5-7-11-17)15-18(14-20(24(30)32)28-29-26)19-12-8-9-13-22(19)33-4/h5-13,18,20-21H,14-16H2,1-4H3,(H,27,31).
What are the key properties of 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide?
2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide has a molecular weight of 449.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 57223338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).