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

C17H20FN3O4S — CID 172871840

IUPACN-[(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
SMILESCC(=O)NCC1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OCC12
InChIInChI=1S/C17H20FN3O4S/c1-10(22)19-8-16-14-9-24-15-7-12(20-2-4-26-5-3-20)11(18)6-13(15)21(14)17(23)25-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,19,22)
InChIKeyWZAVWVAEARSISR-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.60
Rot. Bonds3

About 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

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 (PubChem CID 172871840) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID172871840
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC NameN-[(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
SMILESCC(=O)NCC1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OCC12
InChIInChI=1S/C17H20FN3O4S/c1-10(22)19-8-16-14-9-24-15-7-12(20-2-4-26-5-3-20)11(18)6-13(15)21(14)17(23)25-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,19,22)
InChIKeyWZAVWVAEARSISR-UHFFFAOYSA-N
XLogP1.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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-(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
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,3aR)-7-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648300
(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
(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
N-[[(3S,3aS)-1-oxo-7-piperazin-1-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56646981
N-[[(3S,3aS)-1-oxo-6-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]propanamide
CID 53344718
[(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
(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
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OCC12.
What is the InChIKey of 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?
The InChIKey is WZAVWVAEARSISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-10(22)19-8-16-14-9-24-15-7-12(20-2-4-26-5-3-20)11(18)6-13(15)21(14)17(23)25-16/h6-7,14,16H,2-5,8-9H2,1H3,(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 381.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172871840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).