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

C21H29BrF2N2O4 — CID 70667158

IUPACtert-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
SMILESCOCC(F)(F)CN1CCOc2cc3c(c(Br)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H29BrF2N2O4/c1-20(2,3)30-19(27)25-7-5-14-11-16-18(17(22)15(14)6-8-25)26(9-10-29-16)12-21(23,24)13-28-4/h11H,5-10,12-13H2,1-4H3
InChIKeyNJADNDROFIAIJM-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.27
Rot. Bonds4

About 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

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 (PubChem CID 70667158) has the molecular formula C21H29BrF2N2O4 and a molecular weight of 491.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70667158
Molecular FormulaC21H29BrF2N2O4
Molecular Weight491.37 g/mol
Exact Mass490.13
IUPAC Nametert-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
SMILESCOCC(F)(F)CN1CCOc2cc3c(c(Br)c21)CCN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C21H29BrF2N2O4/c1-20(2,3)30-19(27)25-7-5-14-11-16-18(17(22)15(14)6-8-25)26(9-10-29-16)12-21(23,24)13-28-4/h11H,5-10,12-13H2,1-4H3
InChIKeyNJADNDROFIAIJM-UHFFFAOYSA-N
XLogP4.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(F)(F)CN1CCOc2cc3c(c(Br)c21)CCN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of 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?
The InChIKey is NJADNDROFIAIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrF2N2O4/c1-20(2,3)30-19(27)25-7-5-14-11-16-18(17(22)15(14)6-8-25)26(9-10-29-16)12-21(23,24)13-28-4/h11H,5-10,12-13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 491.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70667158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).