tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

C22H32N2O5 — CID 118491874

IUPACtert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCOCCN1C(=O)COc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C22H32N2O5/c1-5-11-27-12-10-24-18-13-16-6-8-23(21(26)29-22(2,3)4)9-7-17(16)14-19(18)28-15-20(24)25/h13-14H,5-12,15H2,1-4H3
InChIKeySSWOYOAAFDAWIB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 118491874) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
PubChem CID118491874
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
SMILESCCCOCCN1C(=O)COc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C22H32N2O5/c1-5-11-27-12-10-24-18-13-16-6-8-23(21(26)29-22(2,3)4)9-7-17(16)14-19(18)28-15-20(24)25/h13-14H,5-12,15H2,1-4H3
InChIKeySSWOYOAAFDAWIB-UHFFFAOYSA-N
XLogP3.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate (CID 118491874) is tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is CCCOCCN1C(=O)COc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is SSWOYOAAFDAWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-11-27-12-10-24-18-13-16-6-8-23(21(26)29-22(2,3)4)9-7-17(16)14-19(18)28-15-20(24)25/h13-14H,5-12,15H2,1-4H3.
What are the key properties of tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 118491874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).