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

C21H23N3O5 — CID 19608199

IUPAC[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-22(2)14-20(25)29-19-8-5-13-23(18-7-4-3-6-17(18)19)21(26)15-9-11-16(12-10-15)24(27)28/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3
InChIKeyQDPZRFYTDMYFDS-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds5

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

[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate (PubChem CID 19608199) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
PubChem CID19608199
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-22(2)14-20(25)29-19-8-5-13-23(18-7-4-3-6-17(18)19)21(26)15-9-11-16(12-10-15)24(27)28/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3
InChIKeyQDPZRFYTDMYFDS-UHFFFAOYSA-N
XLogP3.18
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
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
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
[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
[4-(dimethylamino)phenyl]-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110741415
[4-(dimethylamino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 150693792
[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate
CID 132604646
(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-nitrophenyl)-(2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)methanone
CID 22405064
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
(5-chloro-4-methyl-2,3-dihydro-1-benzazepin-1-yl)-(4-nitrophenyl)methanone
CID 139315410

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?
The IUPAC name of [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate (CID 19608199) is [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)OC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?
The InChIKey is QDPZRFYTDMYFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-22(2)14-20(25)29-19-8-5-13-23(18-7-4-3-6-17(18)19)21(26)15-9-11-16(12-10-15)24(27)28/h3-4,6-7,9-12,19H,5,8,13-14H2,1-2H3.
What are the key properties of [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate?
[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate has a molecular weight of 397.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 19608199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).