4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate

C17H19NO4 — CID 16751999

IUPAC4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC(C)(C)C)=Cc2ccccc2N1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-15(19)12-9-11-7-5-6-8-13(11)18-14(10-12)16(20)21-4/h5-10,18H,1-4H3
InChIKeyWQORJUIMGQXTOI-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.89
Rot. Bonds2

About 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate (PubChem CID 16751999) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
PubChem CID16751999
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)OC(C)(C)C)=Cc2ccccc2N1
InChIInChI=1S/C17H19NO4/c1-17(2,3)22-15(19)12-9-11-7-5-6-8-13(11)18-14(10-12)16(20)21-4/h5-10,18H,1-4H3
InChIKeyWQORJUIMGQXTOI-UHFFFAOYSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-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

Dimethyl 2-(p-tolylamino)fumarate
CID 2905467
Methyl 3-(2-acetamidophenyl)prop-2-enoate
CID 54153883
Fumaric acid, anilino-, diethyl ester
CID 5372735
Ethyl (2E)-3-[4-[[(1,1-dimethylethoxy)carbonyl]amino]phenyl]-2-propenoate
CID 10017162
ethyl (E)-3-(2-acetamidophenyl)prop-2-enoate
CID 11085678
dimethyl (E)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 5709496
Dimethyl 2-(3-(trifluoromethyl)phenylamino)maleate
CID 17992837
Tert-butyl 2-cyano-2-(1,2-dihydro-2-quinolylidene)acetate
CID 6113250
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-methylanilino]but-2-enoate
CID 6062894
diethyl (E)-2-anilinobut-2-enedioate
CID 6537025
(E)-3-(2-acetamido-phenyl)-acrylic acid methyl ester
CID 12504467
Dimethyl 2-(2-cyanoanilino)fumarate
CID 12842189

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate (CID 16751999) is 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate is COC(=O)C1=CC(C(=O)OC(C)(C)C)=Cc2ccccc2N1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
The InChIKey is WQORJUIMGQXTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-17(2,3)22-15(19)12-9-11-7-5-6-8-13(11)18-14(10-12)16(20)21-4/h5-10,18H,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl 1H-1-benzazepine-2,4-dicarboxylate is sourced from PubChem (CID 16751999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).