8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate

C27H34N2O6 — CID 58495336

IUPAC8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
SMILESCOc1cccc(CCOC(=O)N2CCOc3cc4c(cc32)CCN(C(=O)OC(C)(C)C)CC4)c1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-25(30)28-11-8-20-17-23-24(18-21(20)9-12-28)33-15-13-29(23)26(31)34-14-10-19-6-5-7-22(16-19)32-4/h5-7,16-18H,8-15H2,1-4H3
InChIKeyOSVUELIOJGLRAC-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.61
Rot. Bonds4

About 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate

8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate (PubChem CID 58495336) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
PubChem CID58495336
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
SMILESCOc1cccc(CCOC(=O)N2CCOc3cc4c(cc32)CCN(C(=O)OC(C)(C)C)CC4)c1
InChIInChI=1S/C27H34N2O6/c1-27(2,3)35-25(30)28-11-8-20-17-23-24(18-21(20)9-12-28)33-15-13-29(23)26(31)34-14-10-19-6-5-7-22(16-19)32-4/h5-7,16-18H,8-15H2,1-4H3
InChIKeyOSVUELIOJGLRAC-UHFFFAOYSA-N
XLogP4.61
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate with MolForge

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Related Compounds

8-O-tert-butyl 4-O-[2-(4-fluorophenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate
CID 58494687
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 4-(2-methylpropanoyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494664
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 4-(3-fluoropropyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494863
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
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 3-[2-(3-methoxyphenyl)acetyl]-4-oxopiperidine-1-carboxylate
CID 59333808
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110714305

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate (CID 58495336) is 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate is COc1cccc(CCOC(=O)N2CCOc3cc4c(cc32)CCN(C(=O)OC(C)(C)C)CC4)c1.
What is the InChIKey of 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate?
The InChIKey is OSVUELIOJGLRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(2,3)35-25(30)28-11-8-20-17-23-24(18-21(20)9-12-28)33-15-13-29(23)26(31)34-14-10-19-6-5-7-22(16-19)32-4/h5-7,16-18H,8-15H2,1-4H3.
What are the key properties of 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate?
8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate has a molecular weight of 482.58 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 4-O-[2-(3-methoxyphenyl)ethyl] 2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-4,8-dicarboxylate is sourced from PubChem (CID 58495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).