tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C21H25NO4 — CID 68578326

IUPACtert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCOc1ccccc1-c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(23)22-12-13-25-19-15(14-22)8-7-10-17(19)16-9-5-6-11-18(16)24-4/h5-11H,12-14H2,1-4H3
InChIKeyUUAHWCUTASNAAJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 68578326) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID68578326
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCOc1ccccc1-c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(23)22-12-13-25-19-15(14-22)8-7-10-17(19)16-9-5-6-11-18(16)24-4/h5-11H,12-14H2,1-4H3
InChIKeyUUAHWCUTASNAAJ-UHFFFAOYSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-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 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 9-(3,3-difluoropyrrolidin-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578493
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 9-[2-(6-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 121339177
tert-butyl 8-[ethyl(methyl)amino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578129
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
2,3-dihydro-1-benzofuran-2-yl-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methanone
CID 77084904
7-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 165458160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 68578326) is tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is COc1ccccc1-c1cccc2c1OCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is UUAHWCUTASNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(23)22-12-13-25-19-15(14-22)8-7-10-17(19)16-9-5-6-11-18(16)24-4/h5-11H,12-14H2,1-4H3.
What are the key properties of tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 68578326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).