ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

C21H20F2N2O3 — CID 139674490

IUPACethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(N)cc2)CCC1(F)F
InChIInChI=1S/C21H20F2N2O3/c1-2-28-19(26)13-17-16-5-3-4-6-18(16)25(12-11-21(17,22)23)20(27)14-7-9-15(24)10-8-14/h3-10,13H,2,11-12,24H2,1H3/b17-13-
InChIKeyCCAMOQMDTSLLAI-LGMDPLHJSA-N
MW386.40 g/mol
LogP3.90
Rot. Bonds3

About ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate

ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (PubChem CID 139674490) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
PubChem CID139674490
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Nameethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
SMILESCCOC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(N)cc2)CCC1(F)F
InChIInChI=1S/C21H20F2N2O3/c1-2-28-19(26)13-17-16-5-3-4-6-18(16)25(12-11-21(17,22)23)20(27)14-7-9-15(24)10-8-14/h3-10,13H,2,11-12,24H2,1H3/b17-13-
InChIKeyCCAMOQMDTSLLAI-LGMDPLHJSA-N
XLogP3.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate (CID 139674490) is ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is CCOC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(N)cc2)CCC1(F)F.
What is the InChIKey of ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
The InChIKey is CCAMOQMDTSLLAI-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-2-28-19(26)13-17-16-5-3-4-6-18(16)25(12-11-21(17,22)23)20(27)14-7-9-15(24)10-8-14/h3-10,13H,2,11-12,24H2,1H3/b17-13-.
What are the key properties of ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate?
ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate has a molecular weight of 386.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate is sourced from PubChem (CID 139674490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).