tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C18H26N2O2 — CID 142456411

IUPACtert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC=Cc1cc(C)cc2c1N(C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H26N2O2/c1-7-14-10-13(2)11-15-12-20(9-8-19(6)16(14)15)17(21)22-18(3,4)5/h7,10-11H,1,8-9,12H2,2-6H3
InChIKeyUWHBJOMITZBQFZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 142456411) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID142456411
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC=Cc1cc(C)cc2c1N(C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H26N2O2/c1-7-14-10-13(2)11-15-12-20(9-8-19(6)16(14)15)17(21)22-18(3,4)5/h7,10-11H,1,8-9,12H2,2-6H3
InChIKeyUWHBJOMITZBQFZ-UHFFFAOYSA-N
XLogP3.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
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 4-[2-[(2,5-dimethylphenyl)methylidene]-3-oxobutanoyl]piperazine-1-carboxylate
CID 91209924
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
tert-butyl 4-(4-amino-2-ethenyl-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67155577
tert-butyl 4-[2-(3-ethenyl-4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 176516106
tert-butyl 2,6-bis(ethenyl)-4H-pyridine-1-carboxylate
CID 86054918
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 142456411) is tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is C=Cc1cc(C)cc2c1N(C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is UWHBJOMITZBQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-7-14-10-13(2)11-15-12-20(9-8-19(6)16(14)15)17(21)22-18(3,4)5/h7,10-11H,1,8-9,12H2,2-6H3.
What are the key properties of tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-ethenyl-1,7-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 142456411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).