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

C24H38N2O4 — CID 126703619

IUPACtert-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
SMILESCOCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C24H38N2O4/c1-17-19-9-11-25(22(27)30-23(2,3)4)10-8-18(19)14-20-21(17)26(12-13-29-20)15-24(5,6)16-28-7/h14H,8-13,15-16H2,1-7H3
InChIKeyQOVLJRIRHFDOOW-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 126703619) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126703619
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nametert-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
SMILESCOCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C24H38N2O4/c1-17-19-9-11-25(22(27)30-23(2,3)4)10-8-18(19)14-20-21(17)26(12-13-29-20)15-24(5,6)16-28-7/h14H,8-13,15-16H2,1-7H3
InChIKeyQOVLJRIRHFDOOW-UHFFFAOYSA-N
XLogP4.20
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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 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-[(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 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 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-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
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
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
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 4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
CID 58494796
4-(2,2-dimethylbutyl)-5-methyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;methane
CID 158399783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(C)(C)CN1CCOc2cc3c(c(C)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is QOVLJRIRHFDOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-17-19-9-11-25(22(27)30-23(2,3)4)10-8-18(19)14-20-21(17)26(12-13-29-20)15-24(5,6)16-28-7/h14H,8-13,15-16H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 418.58 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126703619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).