6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone

C71H94Br4F4N4O19 — CID 172976033

IUPAC6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone
SMILESC.C=C[C@@H](COC)OC/C(=N/O)c1cc(Br)ccc1F.C=C[C@@H](COC)OCC(=O)N1CCOCC1.C=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F.C=C[C@H](O)COC.COCC1OCC2(c3cc(Br)ccc3F)C1CON2C(C)=O.COCC1OCC2(c3cc(Br)ccc3F)NOCC12
InChIInChI=1S/C15H17BrFNO4.2C13H15BrFNO3.C13H14BrFO3.C11H19NO4.C5H10O2.CH4/c1-9(19)18-15(11-5-10(16)3-4-13(11)17)8-21-14(7-20-2)12(15)6-22-18;1-17-6-12-10-5-19-16-13(10,7-18-12)9-4-8(14)2-3-11(9)15;1-3-10(7-18-2)19-8-13(16-17)11-6-9(14)4-5-12(11)15;1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15;1-3-10(8-14-2)16-9-11(13)12-4-6-15-7-5-12;1-3-5(6)4-7-2;/h3-5,12,14H,6-8H2,1-2H3;2-4,10,12,16H,5-7H2,1H3;3-6,10,17H,1,7-8H2,2H3;3-6,10H,1,7-8H2,2H3;3,10H,1,4-9H2,2H3;3,5-6H,1,4H2,2H3;1H4/b;;16-13-;;;;/t;;3*10-;5-;/m..0000./s1
InChIKeyJTHLWRIIOKQBSF-KLKNONDLSA-N
MW1703.15 g/mol
LogP11.07
Rot. Bonds29

About 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone

6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone (PubChem CID 172976033) has the molecular formula C71H94Br4F4N4O19 and a molecular weight of 1703.15 g/mol. Its IUPAC name is 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone
PubChem CID172976033
Molecular FormulaC71H94Br4F4N4O19
Molecular Weight1703.15 g/mol
Exact Mass1698.32
IUPAC Name6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone
SMILESC.C=C[C@@H](COC)OC/C(=N/O)c1cc(Br)ccc1F.C=C[C@@H](COC)OCC(=O)N1CCOCC1.C=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F.C=C[C@H](O)COC.COCC1OCC2(c3cc(Br)ccc3F)C1CON2C(C)=O.COCC1OCC2(c3cc(Br)ccc3F)NOCC12
InChIInChI=1S/C15H17BrFNO4.2C13H15BrFNO3.C13H14BrFO3.C11H19NO4.C5H10O2.CH4/c1-9(19)18-15(11-5-10(16)3-4-13(11)17)8-21-14(7-20-2)12(15)6-22-18;1-17-6-12-10-5-19-16-13(10,7-18-12)9-4-8(14)2-3-11(9)15;1-3-10(7-18-2)19-8-13(16-17)11-6-9(14)4-5-12(11)15;1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15;1-3-10(8-14-2)16-9-11(13)12-4-6-15-7-5-12;1-3-5(6)4-7-2;/h3-5,12,14H,6-8H2,1-2H3;2-4,10,12,16H,5-7H2,1H3;3-6,10,17H,1,7-8H2,2H3;3-6,10H,1,7-8H2,2H3;3,10H,1,4-9H2,2H3;3,5-6H,1,4H2,2H3;1H4/b;;16-13-;;;;/t;;3*10-;5-;/m..0000./s1
InChIKeyJTHLWRIIOKQBSF-KLKNONDLSA-N
XLogP11.07
TPSA251.76 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.15
LogP ≤ 511.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone?
The IUPAC name of 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone (CID 172976033) is 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone.
What is the SMILES notation for 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone?
The canonical SMILES for 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone is C.C=C[C@@H](COC)OC/C(=N/O)c1cc(Br)ccc1F.C=C[C@@H](COC)OCC(=O)N1CCOCC1.C=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F.C=C[C@H](O)COC.COCC1OCC2(c3cc(Br)ccc3F)C1CON2C(C)=O.COCC1OCC2(c3cc(Br)ccc3F)NOCC12.
What is the InChIKey of 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone?
The InChIKey is JTHLWRIIOKQBSF-KLKNONDLSA-N. The full InChI is InChI=1S/C15H17BrFNO4.2C13H15BrFNO3.C13H14BrFO3.C11H19NO4.C5H10O2.CH4/c1-9(19)18-15(11-5-10(16)3-4-13(11)17)8-21-14(7-20-2)12(15)6-22-18;1-17-6-12-10-5-19-16-13(10,7-18-12)9-4-8(14)2-3-11(9)15;1-3-10(7-18-2)19-8-13(16-17)11-6-9(14)4-5-12(11)15;1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15;1-3-10(8-14-2)16-9-11(13)12-4-6-15-7-5-12;1-3-5(6)4-7-2;/h3-5,12,14H,6-8H2,1-2H3;2-4,10,12,16H,5-7H2,1H3;3-6,10,17H,1,7-8H2,2H3;3-6,10H,1,7-8H2,2H3;3,10H,1,4-9H2,2H3;3,5-6H,1,4H2,2H3;1H4/b;;16-13-;;;;/t;;3*10-;5-;/m..0000./s1.
What are the key properties of 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone?
6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone has a molecular weight of 1703.15 g/mol, XLogP of 11.07, 29 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone is sourced from PubChem (CID 172976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).