tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C18H25NO2 — CID 118681356

IUPACtert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESC=Cc1cc(C)c2c(c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H25NO2/c1-6-14-11-13(2)16-8-10-19(9-7-15(16)12-14)17(20)21-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3
InChIKeyVZRJSQDMKLPJTO-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.97
Rot. Bonds1

About tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 118681356) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID118681356
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESC=Cc1cc(C)c2c(c1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H25NO2/c1-6-14-11-13(2)16-8-10-19(9-7-15(16)12-14)17(20)21-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3
InChIKeyVZRJSQDMKLPJTO-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
tert-butyl 4,5-bis(ethenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162757444
tert-butyl 6-(3-methylphenyl)-1,2,4,5,7,8,9,10-octahydrobenzo[h][3]benzazepine-3-carboxylate
CID 58495097
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 11-methyl-3-oxo-6,7,9,10-tetrahydro-4H-pyrano[3,2-h][3]benzazepine-8-carboxylate
CID 147687529
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 118681356) is tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is C=Cc1cc(C)c2c(c1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VZRJSQDMKLPJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-14-11-13(2)16-8-10-19(9-7-15(16)12-14)17(20)21-18(3,4)5/h6,11-12H,1,7-10H2,2-5H3.
What are the key properties of tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 118681356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).