tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate

C20H25F2N3O3 — CID 144537886

IUPACtert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2CC(c3ccc(F)c(C#N)c3F)OCC2C1
InChIInChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(26)25-8-4-7-24-11-17(27-12-13(24)10-25)14-5-6-16(21)15(9-23)18(14)22/h5-6,13,17H,4,7-8,10-12H2,1-3H3
InChIKeyBYYRQQQJARAWRH-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate

tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate (PubChem CID 144537886) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
PubChem CID144537886
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2CC(c3ccc(F)c(C#N)c3F)OCC2C1
InChIInChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(26)25-8-4-7-24-11-17(27-12-13(24)10-25)14-5-6-16(21)15(9-23)18(14)22/h5-6,13,17H,4,7-8,10-12H2,1-3H3
InChIKeyBYYRQQQJARAWRH-UHFFFAOYSA-N
XLogP3.22
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (9aR)-3-(2-chloro-3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273621
tert-butyl (3S,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273615
tert-butyl (3R,9aS)-3-(3-cyano-4-fluorophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273614
tert-butyl (3R,9aR)-3-(2-chloro-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123865013
tert-butyl (3R,9aS)-3-(2-fluoro-3-isocyano-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123888889
tert-butyl (3S,9aS)-3-[(3R)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273575
tert-butyl (3R,9aS)-3-(2-cyclopropyl-4-fluoro-3-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123639317
tert-butyl (3S,9aR)-3-[(3S)-5-fluoro-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273522
tert-butyl (3S,9aR)-3-(4-fluoro-3-isocyano-2,5-dimethylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123560822
tert-butyl (3R,9aS)-3-(4-cyano-3-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273535
tert-butyl (3S,9aS)-3-(3,5-difluoro-4-isocyanophenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 123385846
tert-butyl (3S,9aR)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate (CID 144537886) is tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate is CC(C)(C)OC(=O)N1CCCN2CC(c3ccc(F)c(C#N)c3F)OCC2C1.
What is the InChIKey of tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate?
The InChIKey is BYYRQQQJARAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(26)25-8-4-7-24-11-17(27-12-13(24)10-25)14-5-6-16(21)15(9-23)18(14)22/h5-6,13,17H,4,7-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate?
tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-cyano-2,4-difluorophenyl)-1,3,4,6,7,8,10,10a-octahydro-[1,4]oxazino[4,3-a][1,4]diazepine-9-carboxylate is sourced from PubChem (CID 144537886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).