methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

C20H21ClN2O3 — CID 15895924

IUPACmethyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccccc21
InChIInChI=1S/C20H21ClN2O3/c1-26-19(24)11-13-5-4-10-23(18-7-3-2-6-15(13)18)20(25)16-9-8-14(22)12-17(16)21/h2-3,6-9,12-13H,4-5,10-11,22H2,1H3
InChIKeyWVZCLHPXVZDAOD-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.01
Rot. Bonds3

About methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (PubChem CID 15895924) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
PubChem CID15895924
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namemethyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccccc21
InChIInChI=1S/C20H21ClN2O3/c1-26-19(24)11-13-5-4-10-23(18-7-3-2-6-15(13)18)20(25)16-9-8-14(22)12-17(16)21/h2-3,6-9,12-13H,4-5,10-11,22H2,1H3
InChIKeyWVZCLHPXVZDAOD-UHFFFAOYSA-N
XLogP4.01
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (CID 15895924) is methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is COC(=O)CC1CCCN(C(=O)c2ccc(N)cc2Cl)c2ccccc21.
What is the InChIKey of methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The InChIKey is WVZCLHPXVZDAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-26-19(24)11-13-5-4-10-23(18-7-3-2-6-15(13)18)20(25)16-9-8-14(22)12-17(16)21/h2-3,6-9,12-13H,4-5,10-11,22H2,1H3.
What are the key properties of methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate has a molecular weight of 372.85 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-amino-2-chlorobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is sourced from PubChem (CID 15895924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).