tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C23H28N2O3 — CID 70666975

IUPACtert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(-c4ccccc4)c2CC1)NCCO3
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-12-9-17-15-19-21(24-11-14-27-19)20(18(17)10-13-25)16-7-5-4-6-8-16/h4-8,15,24H,9-14H2,1-3H3
InChIKeyJJBNAGUZYINITI-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.49
Rot. Bonds1

About tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 70666975) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID70666975
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(-c4ccccc4)c2CC1)NCCO3
InChIInChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-12-9-17-15-19-21(24-11-14-27-19)20(18(17)10-13-25)16-7-5-4-6-8-16/h4-8,15,24H,9-14H2,1-3H3
InChIKeyJJBNAGUZYINITI-UHFFFAOYSA-N
XLogP4.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 70666975) is tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(c(-c4ccccc4)c2CC1)NCCO3.
What is the InChIKey of tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is JJBNAGUZYINITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)28-22(26)25-12-9-17-15-19-21(24-11-14-27-19)20(18(17)10-13-25)16-7-5-4-6-8-16/h4-8,15,24H,9-14H2,1-3H3.
What are the key properties of tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-phenyl-3,4,6,7,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 70666975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).