tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate

C21H27FN2O4 — CID 135384894

IUPACtert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
SMILESC#Cc1cc(F)cc2c1O[C@H](COC)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C21H27FN2O4/c1-6-14-9-15(22)10-18-19(14)27-17(13-26-5)11-16-12-23(7-8-24(16)18)20(25)28-21(2,3)4/h1,9-10,16-17H,7-8,11-13H2,2-5H3/t16-,17+/m1/s1
InChIKeyCNBJFULTKFRRTA-SJORKVTESA-N
MW390.46 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate

tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate (PubChem CID 135384894) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
PubChem CID135384894
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nametert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
SMILESC#Cc1cc(F)cc2c1O[C@H](COC)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C21H27FN2O4/c1-6-14-9-15(22)10-18-19(14)27-17(13-26-5)11-16-12-23(7-8-24(16)18)20(25)28-21(2,3)4/h1,9-10,16-17H,7-8,11-13H2,2-5H3/t16-,17+/m1/s1
InChIKeyCNBJFULTKFRRTA-SJORKVTESA-N
XLogP3.03
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4aS,6S)-8-chloro-10-fluoro-6-(hydroxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
CID 135384920
3-[[(4aR)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-9-yl]amino]propanoic acid
CID 169207602
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
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 (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 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl (4aS)-7-bromo-9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694995
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 171095007
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate (CID 135384894) is tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate is C#Cc1cc(F)cc2c1O[C@H](COC)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate?
The InChIKey is CNBJFULTKFRRTA-SJORKVTESA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-6-14-9-15(22)10-18-19(14)27-17(13-26-5)11-16-12-23(7-8-24(16)18)20(25)28-21(2,3)4/h1,9-10,16-17H,7-8,11-13H2,2-5H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate?
tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,6S)-8-ethynyl-10-fluoro-6-(methoxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate is sourced from PubChem (CID 135384894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).