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

C15H18FN3O6S — CID 149373318

IUPAC2-[[3-(acetamidomethyl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]amino]ethanesulfinic acid
SMILESCC(=O)NCC1OC(=O)N2c3cc(F)c(NCCS(=O)O)cc3OCC12
InChIInChI=1S/C15H18FN3O6S/c1-8(20)18-6-14-12-7-24-13-5-10(17-2-3-26(22)23)9(16)4-11(13)19(12)15(21)25-14/h4-5,12,14,17H,2-3,6-7H2,1H3,(H,18,20)(H,22,23)
InChIKeyPFMJYBHQKHMGCO-UHFFFAOYSA-N
MW387.39 g/mol
LogP0.68
Rot. Bonds6

About 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

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 (PubChem CID 149373318) has the molecular formula C15H18FN3O6S and a molecular weight of 387.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-(acetamidomethyl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]amino]ethanesulfinic acid
PubChem CID149373318
Molecular FormulaC15H18FN3O6S
Molecular Weight387.39 g/mol
Exact Mass387.09
IUPAC Name2-[[3-(acetamidomethyl)-8-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]amino]ethanesulfinic acid
SMILESCC(=O)NCC1OC(=O)N2c3cc(F)c(NCCS(=O)O)cc3OCC12
InChIInChI=1S/C15H18FN3O6S/c1-8(20)18-6-14-12-7-24-13-5-10(17-2-3-26(22)23)9(16)4-11(13)19(12)15(21)25-14/h4-5,12,14,17H,2-3,6-7H2,1H3,(H,18,20)(H,22,23)
InChIKeyPFMJYBHQKHMGCO-UHFFFAOYSA-N
XLogP0.68
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl 5-[(3S,3aS)-3-(acetamidomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-7-yl]pyridine-2-carboxylate
CID 56648020
N-[(6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl)methyl]acetamide
CID 19795216
N-[[(3S,3aS)-6-bromo-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 42631246
N-[[(3S,3aS)-7-(5-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 56648023
N-[[(3S,3aS)-1-oxo-7-(6-piperazin-1-yl-3-pyridinyl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]acetamide
CID 54675608
N-[[(14S,15S)-8-fluoro-6-methyl-5,12-dioxo-13-oxa-6,11-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,7,9-trien-14-yl]methyl]acetamide
CID 67987037
N-[[(3S,3aS)-6-[(3S,4R)-3,4-dihydroxycyclohexyl]-7-fluoro-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 67969805
N-[[(13S,14S)-3,3,7-trifluoro-5-methyl-4,11-dioxo-12-oxa-5,10-diazatetracyclo[7.6.0.02,6.010,14]pentadeca-1,6,8-trien-13-yl]methyl]acetamide
CID 67987051
N-[[(3S,3aS)-6-(aminomethyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide
CID 138624481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC1OC(=O)N2c3cc(F)c(NCCS(=O)O)cc3OCC12.
What is the InChIKey of 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?
The InChIKey is PFMJYBHQKHMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O6S/c1-8(20)18-6-14-12-7-24-13-5-10(17-2-3-26(22)23)9(16)4-11(13)19(12)15(21)25-14/h4-5,12,14,17H,2-3,6-7H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 387.39 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149373318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).