(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

C18H21FN2O5S — CID 157249101

IUPAC(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
SMILESCC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCS(=O)CC4)cc3OC[C@@H]12
InChIInChI=1S/C18H21FN2O5S/c1-11(22)2-3-16-15-10-25-17-9-13(20-4-6-27(24)7-5-20)12(19)8-14(17)21(15)18(23)26-16/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m0/s1
InChIKeyAWDAAYHOJOMLIK-HOTGVXAUSA-N
MW396.44 g/mol
LogP1.85
Rot. Bonds4

About (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

(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 (PubChem CID 157249101) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157249101
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name(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
SMILESCC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCS(=O)CC4)cc3OC[C@@H]12
InChIInChI=1S/C18H21FN2O5S/c1-11(22)2-3-16-15-10-25-17-9-13(20-4-6-27(24)7-5-20)12(19)8-14(17)21(15)18(23)26-16/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m0/s1
InChIKeyAWDAAYHOJOMLIK-HOTGVXAUSA-N
XLogP1.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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-oxobutyl)-7-piperidin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
CID 158628808
[(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,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
(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
(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
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
(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
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
N-[[(3S,3aS)-1-oxo-6-(1-oxo-1,4-thiazinan-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344658
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCS(=O)CC4)cc3OC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is AWDAAYHOJOMLIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-11(22)2-3-16-15-10-25-17-9-13(20-4-6-27(24)7-5-20)12(19)8-14(17)21(15)18(23)26-16/h8-9,15-16H,2-7,10H2,1H3/t15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157249101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).