tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C27H34N2O4 — CID 58495276

IUPACtert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCc1ccccc1C(=O)N1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C27H34N2O4/c1-6-19-9-7-8-10-22(19)25(30)29-15-16-32-23-17-20-11-13-28(26(31)33-27(3,4)5)14-12-21(20)18(2)24(23)29/h7-10,17H,6,11-16H2,1-5H3
InChIKeyLORNGPIVXINDPE-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58495276) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58495276
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nametert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCc1ccccc1C(=O)N1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C27H34N2O4/c1-6-19-9-7-8-10-22(19)25(30)29-15-16-32-23-17-20-11-13-28(26(31)33-27(3,4)5)14-12-21(20)18(2)24(23)29/h7-10,17H,6,11-16H2,1-5H3
InChIKeyLORNGPIVXINDPE-UHFFFAOYSA-N
XLogP4.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-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 4-(2,2-difluorobutyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495212
tert-butyl 4-[(2S)-2-ethoxy-3-hydroxypropyl]-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495285
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495288
tert-butyl 4-(3-methoxy-2,2-dimethylpropyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 126703619
tert-butyl 4-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
tert-butyl 5-bromo-4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666968
tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666975
tert-butyl 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
tert-butyl 5-bromo-4-(2,2-difluoro-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667158
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
tert-butyl 5-bromo-4-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495074
tert-butyl 5-cyclopropyl-4-(2-hydroxy-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 66982422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 58495276) is tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CCc1ccccc1C(=O)N1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is LORNGPIVXINDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-19-9-7-8-10-22(19)25(30)29-15-16-32-23-17-20-11-13-28(26(31)33-27(3,4)5)14-12-21(20)18(2)24(23)29/h7-10,17H,6,11-16H2,1-5H3.
What are the key properties of tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethylbenzoyl)-5-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).