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

C26H31FN2O5 — CID 58494687

IUPAC8-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
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C(=O)OCCc1ccc(F)cc1)CCO3
InChIInChI=1S/C26H31FN2O5/c1-26(2,3)34-24(30)28-11-8-19-16-22-23(17-20(19)9-12-28)32-15-13-29(22)25(31)33-14-10-18-4-6-21(27)7-5-18/h4-7,16-17H,8-15H2,1-3H3
InChIKeyQLEVNJKPCVZKFD-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.74
Rot. Bonds3

About 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

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 (PubChem CID 58494687) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID58494687
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name8-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
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C(=O)OCCc1ccc(F)cc1)CCO3
InChIInChI=1S/C26H31FN2O5/c1-26(2,3)34-24(30)28-11-8-19-16-22-23(17-20(19)9-12-28)32-15-13-29(22)25(31)33-14-10-18-4-6-21(27)7-5-18/h4-7,16-17H,8-15H2,1-3H3
InChIKeyQLEVNJKPCVZKFD-UHFFFAOYSA-N
XLogP4.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 1,2,3,6,8,9-hexahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
CID 154336197
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
tert-butyl 4-[[4-[2-(4-fluoro-N-methylanilino)ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 123811851
tert-butyl (3R)-4-(2-methoxyacetyl)-3-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70666985
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C(=O)OCCc1ccc(F)cc1)CCO3.
What is the InChIKey of 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?
The InChIKey is QLEVNJKPCVZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-26(2,3)34-24(30)28-11-8-19-16-22-23(17-20(19)9-12-28)32-15-13-29(22)25(31)33-14-10-18-4-6-21(27)7-5-18/h4-7,16-17H,8-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 470.54 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58494687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).