methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate

C17H20FN3O5S — CID 156532097

IUPACmethyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H20FN3O5S/c1-24-16(22)19-8-15-13-9-25-14-7-11(20-2-4-27-5-3-20)10(18)6-12(14)21(13)17(23)26-15/h6-7,13,15H,2-5,8-9H2,1H3,(H,19,22)/t13-,15-/m0/s1
InChIKeyXSIIQZMXWATCNL-ZFWWWQNUSA-N
MW397.43 g/mol
LogP1.82
Rot. Bonds3

About methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate

methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate (PubChem CID 156532097) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate
PubChem CID156532097
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Namemethyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate
SMILESCOC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12
InChIInChI=1S/C17H20FN3O5S/c1-24-16(22)19-8-15-13-9-25-14-7-11(20-2-4-27-5-3-20)10(18)6-12(14)21(13)17(23)26-15/h6-7,13,15H,2-5,8-9H2,1H3,(H,19,22)/t13-,15-/m0/s1
InChIKeyXSIIQZMXWATCNL-ZFWWWQNUSA-N
XLogP1.82
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate with MolForge

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Related Compounds

N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495313
N-[[(3S,3aS)-7-(1,1-dioxo-1,4-thiazinan-4-yl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495307
N-[[(3S,3aS)-8-fluoro-1-oxo-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 156495308
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 148219900
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-methylpropanamide
CID 148965893
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclopropanecarboxamide
CID 156495296
N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]cyclobutanecarboxamide
CID 156495306
N-[[(5S)-3-[(3R)-4-formyl-3-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 12971638
N-[[(5S)-3-[(3R)-4-formyl-3-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 44356015
N-[[(3S,3aS)-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646978
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-2-(2-chloroethylsulfanyl)acetamide
CID 118519612
(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 141726012

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate?
The IUPAC name of methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate (CID 156532097) is methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate is COC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.
What is the InChIKey of methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate?
The InChIKey is XSIIQZMXWATCNL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-24-16(22)19-8-15-13-9-25-14-7-11(20-2-4-27-5-3-20)10(18)6-12(14)21(13)17(23)26-15/h6-7,13,15H,2-5,8-9H2,1H3,(H,19,22)/t13-,15-/m0/s1.
What are the key properties of methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate?
methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate has a molecular weight of 397.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(3S,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]carbamate is sourced from PubChem (CID 156532097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).