ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate

C21H22N2O4 — CID 19760190

IUPACethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-7-14(8-10-15)20(25)22-17-11-12-18-16(13-17)5-4-6-19(24)23(18)2/h7-13H,3-6H2,1-2H3,(H,22,25)
InChIKeyVDJITKNAOMAQLW-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.41
Rot. Bonds4

About ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate

ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate (PubChem CID 19760190) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate
PubChem CID19760190
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3C)cc1
InChIInChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-7-14(8-10-15)20(25)22-17-11-12-18-16(13-17)5-4-6-19(24)23(18)2/h7-13H,3-6H2,1-2H3,(H,22,25)
InChIKeyVDJITKNAOMAQLW-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoic acid
CID 19760245
4-tert-butyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 18571261
2-ethoxy-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 27655862
3-fluoro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 18571247
ethyl N-(1-methyl-2-oxo-3H-indol-5-yl)carbamate
CID 40805083
4-methoxy-2-methyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 71842984
2-methyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 40805138
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157
N-(2,3-dihydro-1H-inden-5-yl)-4-ethoxybenzamide
CID 2673454
3-amino-2-hydroxy-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanamide
CID 115180262
3,5-dimethoxy-N-(1-methyl-2-oxo-3H-indol-5-yl)benzamide
CID 16801840
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate?
The IUPAC name of ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate (CID 19760190) is ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate?
The canonical SMILES for ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate is CCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3C)cc1.
What is the InChIKey of ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate?
The InChIKey is VDJITKNAOMAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-27-21(26)15-9-7-14(8-10-15)20(25)22-17-11-12-18-16(13-17)5-4-6-19(24)23(18)2/h7-13H,3-6H2,1-2H3,(H,22,25).
What are the key properties of ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate?
ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoate is sourced from PubChem (CID 19760190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).