[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone

C19H20N2O5 — CID 11688982

IUPAC[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
SMILESCOCOC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H20N2O5/c1-25-13-26-18-7-4-12-20(17-6-3-2-5-16(17)18)19(22)14-8-10-15(11-9-14)21(23)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3
InChIKeyQEXXSWPOTVXVFF-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.70
Rot. Bonds5

About [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone

[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 11688982) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
PubChem CID11688982
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone
SMILESCOCOC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H20N2O5/c1-25-13-26-18-7-4-12-20(17-6-3-2-5-16(17)18)19(22)14-8-10-15(11-9-14)21(23)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3
InChIKeyQEXXSWPOTVXVFF-UHFFFAOYSA-N
XLogP3.70
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
CID 19608199
N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 139726301
[4-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 19607772
(4-fluorophenyl)-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110709472
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476
[4-(dimethylamino)phenyl]-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110741415
[7-fluoro-5-(3-hydroxypropoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 18917459
(4-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410
(2-methyl-4,5-dihydro-3aH-imidazo[4,5-d][1]benzazepin-6-yl)-(4-nitrophenyl)methanone
CID 154574511
(2,3-dimethyl-2,3-dihydroindol-1-yl)-(4-nitrophenyl)methanone
CID 10541961

Frequently Asked Questions

What is the IUPAC name of [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone (CID 11688982) is [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone is COCOC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is QEXXSWPOTVXVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-13-26-18-7-4-12-20(17-6-3-2-5-16(17)18)19(22)14-8-10-15(11-9-14)21(23)24/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3.
What are the key properties of [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone?
[5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 356.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 11688982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).