[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

C16H19FN2O7S — CID 156532552

IUPAC[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCOCC4)cc3OC[C@@H]12
InChIInChI=1S/C16H19FN2O7S/c1-27(21,22)25-9-15-13-8-24-14-7-11(18-2-4-23-5-3-18)10(17)6-12(14)19(13)16(20)26-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyVKEUGXLVTZTPJY-ZFWWWQNUSA-N
MW402.40 g/mol
LogP0.72
Rot. Bonds4

About [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate

[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (PubChem CID 156532552) has the molecular formula C16H19FN2O7S and a molecular weight of 402.40 g/mol. Its IUPAC name is [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
PubChem CID156532552
Molecular FormulaC16H19FN2O7S
Molecular Weight402.40 g/mol
Exact Mass402.09
IUPAC Name[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCOCC4)cc3OC[C@@H]12
InChIInChI=1S/C16H19FN2O7S/c1-27(21,22)25-9-15-13-8-24-14-7-11(18-2-4-23-5-3-18)10(17)6-12(14)19(13)16(20)26-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1
InChIKeyVKEUGXLVTZTPJY-ZFWWWQNUSA-N
XLogP0.72
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate with MolForge

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Related Compounds

(3S,3aS)-8-fluoro-3-(3-oxobutyl)-7-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 157249101
(3S,3aR)-3-(aminomethyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 162652473
[(3R,3aS)-7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 90295756
N-[(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 172871840
(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158062413
(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;[(3R,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 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride
CID 159220373
[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate
CID 71601821
(3S,3aS)-8-fluoro-3-[2-(1,2-oxazol-3-yl)ethyl]-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 160820125
methyl N-[[(3R,3aR)-9-fluoro-1-oxo-8-thiomorpholin-4-yl-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]carbamate
CID 156532172
(3R,3aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 90295553
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-4-hydroxy-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 170454918
(3S,3aS)-3-(3-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158628808

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate (CID 156532552) is [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1OC(=O)N2c3cc(F)c(N4CCOCC4)cc3OC[C@@H]12.
What is the InChIKey of [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
The InChIKey is VKEUGXLVTZTPJY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H19FN2O7S/c1-27(21,22)25-9-15-13-8-24-14-7-11(18-2-4-23-5-3-18)10(17)6-12(14)19(13)16(20)26-15/h6-7,13,15H,2-5,8-9H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate?
[(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate has a molecular weight of 402.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-8-fluoro-7-morpholin-4-yl-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 156532552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).