ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate

C21H22N2O6 — CID 19608219

IUPACethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
SMILESCCOC(=O)COC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H22N2O6/c1-2-28-20(24)14-29-19-8-5-13-22(18-7-4-3-6-17(18)19)21(25)15-9-11-16(12-10-15)23(26)27/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3
InChIKeyFJHCGHUJOQWNFM-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.66
Rot. Bonds6

About ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate

ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate (PubChem CID 19608219) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
PubChem CID19608219
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
SMILESCCOC(=O)COC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H22N2O6/c1-2-28-20(24)14-29-19-8-5-13-22(18-7-4-3-6-17(18)19)21(25)15-9-11-16(12-10-15)23(26)27/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3
InChIKeyFJHCGHUJOQWNFM-UHFFFAOYSA-N
XLogP3.66
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
CID 11688982
[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
CID 19608199
[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 19607772
N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide
CID 70065050
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 3077934
[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917459
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-ethoxyethanone
CID 114335676
ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 22071819
[7-fluoro-5-(3-pyrrolidin-1-ylpropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917426
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate (CID 19608219) is ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate is CCOC(=O)COC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate?
The InChIKey is FJHCGHUJOQWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-28-20(24)14-29-19-8-5-13-22(18-7-4-3-6-17(18)19)21(25)15-9-11-16(12-10-15)23(26)27/h3-4,6-7,9-12,19H,2,5,8,13-14H2,1H3.
What are the key properties of ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate?
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate has a molecular weight of 398.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate is sourced from PubChem (CID 19608219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).