(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

C15H18FN3O3S — CID 162652473

IUPAC(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
SMILESNC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@H]12
InChIInChI=1S/C15H18FN3O3S/c16-9-5-11-13(6-10(9)18-1-3-23-4-2-18)21-8-12-14(7-17)22-15(20)19(11)12/h5-6,12,14H,1-4,7-8,17H2/t12-,14+/m1/s1
InChIKeyKLQWGHDXAZMPOS-OCCSQVGLSA-N
MW339.39 g/mol
LogP1.42
Rot. Bonds2

About (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

(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 (PubChem CID 162652473) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162652473
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name(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
SMILESNC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@H]12
InChIInChI=1S/C15H18FN3O3S/c16-9-5-11-13(6-10(9)18-1-3-23-4-2-18)21-8-12-14(7-17)22-15(20)19(11)12/h5-6,12,14H,1-4,7-8,17H2/t12-,14+/m1/s1
InChIKeyKLQWGHDXAZMPOS-OCCSQVGLSA-N
XLogP1.42
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-8-fluoro-3-(3-oxo-3-pyridin-4-ylpropyl)-7-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;pyridine-4-carboxylic acid
CID 159852735
(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen
CID 159518512
(3S,3aS)-8-fluoro-3-[(1,2-oxazol-3-ylamino)methyl]-7-(6-thia-8-azabicyclo[3.2.2]nonan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 156532524
2-[[3-(acetamidomethyl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]amino]ethanesulfinic acid
CID 149373318
benzyl 4-[(3S,3aS)-3-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]-3-oxopiperazine-1-carboxylate
CID 90295747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@H]12.
What is the InChIKey of (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?
The InChIKey is KLQWGHDXAZMPOS-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c16-9-5-11-13(6-10(9)18-1-3-23-4-2-18)21-8-12-14(7-17)22-15(20)19(11)12/h5-6,12,14H,1-4,7-8,17H2/t12-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.39 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).