(1E,4E)-ethyl 2-(tert-butoxycarbonylamino)-8-(3-cyanophenyl)-3H-benzo[b]azepine-4-carboxylate

HCID 86653481
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Basic information

Standard SMILES
CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIKey
LFHWRJNXDMVBLT-UHFFFAOYSA-N
Molecular formula
C25H25N3O4
Average molar mass
431.5 g/mol

Names & identifiers

Preferred name
(1E,4E)-ethyl 2-(tert-butoxycarbonylamino)-8-(3-cyanophenyl)-3H-benzo[b]azepine-4-carboxylate
IUPAC
ethyl 8-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-4-carboxylate

Names & synonyms

LFHWRJNXDMVBLT-UHFFFAOYSA-N(1E,4E)-ethyl 2-(tert-butoxycarbonylamino)-8-(3-cyanophenyl)-3H-benzo[b]azepine-4-carboxylate

Database identifiers

PubChem CID
86653481

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
101 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
7
Heavy atoms
32

Related reactions

2 records
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Linked notes

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