ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate

C21H29N3O4 — CID 146175003

IUPACditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate
SMILESC=Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CNC(=C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-9-15-10-11-16-17(12-15)23(18(25)27-20(3,4)5)13-22-14(2)24(16)19(26)28-21(6,7)8/h9-12,22H,1-2,13H2,3-8H3
InChIKeyMVABNLYNSDCADB-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.84
Rot. Bonds1

About ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate

ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate (PubChem CID 146175003) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate
PubChem CID146175003
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate
SMILESC=Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CNC(=C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-9-15-10-11-16-17(12-15)23(18(25)27-20(3,4)5)13-22-14(2)24(16)19(26)28-21(6,7)8/h9-12,22H,1-2,13H2,3-8H3
InChIKeyMVABNLYNSDCADB-UHFFFAOYSA-N
XLogP4.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate 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

ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121379762
ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121379806
tert-butyl 2,6-bis(ethenyl)-4H-pyridine-1-carboxylate
CID 86054918
tert-butyl (2R,6S)-4-(3-ethenylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 169082437
tert-butyl 5-ethenyl-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170063972
tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
CID 139932788
tert-butyl 6-tert-butyl-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84643816
tert-butyl 7-bromo-3,4-dihydro-2H-quinoxaline-1-carboxylate
CID 84645479
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
CID 155928671
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121383239
tert-butyl 4-[[2-(3-ethenylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 172648383

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate?
The IUPAC name of ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate (CID 146175003) is ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate?
The canonical SMILES for ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate is C=Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)CNC(=C)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate?
The InChIKey is MVABNLYNSDCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-9-15-10-11-16-17(12-15)23(18(25)27-20(3,4)5)13-22-14(2)24(16)19(26)28-21(6,7)8/h9-12,22H,1-2,13H2,3-8H3.
What are the key properties of ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate?
ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-ethenyl-2-methylidene-3,4-dihydro-1,3,5-benzotriazepine-1,5-dicarboxylate is sourced from PubChem (CID 146175003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).