ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate

C28H30N2O5 — CID 50837926

IUPACethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-34-27(31)23-9-11-25(12-10-23)29-28(32)30-14-15-35-26-13-8-22(16-24(26)17-30)19-33-18-21-6-4-20(2)5-7-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyTZRZDVNLYFIUIX-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.32
Rot. Bonds7

About ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate

ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate (PubChem CID 50837926) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
PubChem CID50837926
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Nameethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1
InChIInChI=1S/C28H30N2O5/c1-3-34-27(31)23-9-11-25(12-10-23)29-28(32)30-14-15-35-26-13-8-22(16-24(26)17-30)19-33-18-21-6-4-20(2)5-7-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,29,32)
InChIKeyTZRZDVNLYFIUIX-UHFFFAOYSA-N
XLogP5.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
CID 144692531
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
ethyl 4-(1,5-dioxa-9-azaspiro[5.5]undecane-9-carbonylamino)benzoate
CID 3364721

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate (CID 50837926) is ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)cc1.
What is the InChIKey of ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate?
The InChIKey is TZRZDVNLYFIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-34-27(31)23-9-11-25(12-10-23)29-28(32)30-14-15-35-26-13-8-22(16-24(26)17-30)19-33-18-21-6-4-20(2)5-7-21/h4-13,16H,3,14-15,17-19H2,1-2H3,(H,29,32).
What are the key properties of ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate?
ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 50837926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).