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

C18H24ClFN2O4 — CID 135384920

IUPACtert-butyl (4aS,6S)-8-chloro-10-fluoro-6-(hydroxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)cc(Cl)c3O[C@H](CO)C[C@H]2C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)21-4-5-22-12(9-21)8-13(10-23)25-16-14(19)6-11(20)7-15(16)22/h6-7,12-13,23H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNKZZTIRQTPKCIG-STQMWFEESA-N
MW386.85 g/mol
LogP3.05
Rot. Bonds1

About 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

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 (PubChem CID 135384920) has the molecular formula C18H24ClFN2O4 and a molecular weight of 386.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (4aS,6S)-8-chloro-10-fluoro-6-(hydroxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
PubChem CID135384920
Molecular FormulaC18H24ClFN2O4
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC Nametert-butyl (4aS,6S)-8-chloro-10-fluoro-6-(hydroxymethyl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(F)cc(Cl)c3O[C@H](CO)C[C@H]2C1
InChIInChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)21-4-5-22-12(9-21)8-13(10-23)25-16-14(19)6-11(20)7-15(16)22/h6-7,12-13,23H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNKZZTIRQTPKCIG-STQMWFEESA-N
XLogP3.05
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
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 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
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-[(3,5-dichlorophenyl)methyl-methylcarbamoyl]-4-(2,4,6-trifluorophenyl)piperazine-1-carboxylate
CID 69431133
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN2c3cc(F)cc(Cl)c3O[C@H](CO)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is NKZZTIRQTPKCIG-STQMWFEESA-N. The full InChI is InChI=1S/C18H24ClFN2O4/c1-18(2,3)26-17(24)21-4-5-22-12(9-21)8-13(10-23)25-16-14(19)6-11(20)7-15(16)22/h6-7,12-13,23H,4-5,8-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.85 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135384920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).