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

C24H36N2O5 — CID 66982422

IUPACtert-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
SMILESCOCC(O)CN1CCOc2cc3c(c(C4CC4)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C24H36N2O5/c1-24(2,3)31-23(28)25-9-7-17-13-20-22(21(16-5-6-16)19(17)8-10-25)26(11-12-30-20)14-18(27)15-29-4/h13,16,18,27H,5-12,14-15H2,1-4H3
InChIKeyYXWAIBUSGINYEY-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.11
Rot. Bonds5

About 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

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 (PubChem CID 66982422) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66982422
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-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
SMILESCOCC(O)CN1CCOc2cc3c(c(C4CC4)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C24H36N2O5/c1-24(2,3)31-23(28)25-9-7-17-13-20-22(21(16-5-6-16)19(17)8-10-25)26(11-12-30-20)14-18(27)15-29-4/h13,16,18,27H,5-12,14-15H2,1-4H3
InChIKeyYXWAIBUSGINYEY-UHFFFAOYSA-N
XLogP3.11
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-difluoro-3-methoxypropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667158
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-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-(2,2-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-benzyl-5-bromo-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494910
tert-butyl 11-ethyl-1-(2-hydroxybutyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 71202823
5-cyclopropyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylic acid
CID 89370808
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-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(O)CN1CCOc2cc3c(c(C4CC4)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is YXWAIBUSGINYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-24(2,3)31-23(28)25-9-7-17-13-20-22(21(16-5-6-16)19(17)8-10-25)26(11-12-30-20)14-18(27)15-29-4/h13,16,18,27H,5-12,14-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 432.56 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66982422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).