2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane

C110H149F13N14O22 — CID 157445948

IUPAC2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane
SMILESC.C.C.C.C.C.CC1=N[C@](CF)(c2ccccc2F)[C@@H]2[C@H](O1)[C@@H](C)O[C@H]2CO.COC[C@@H]1O[C@H](C)[C@H]2OC(C)=N[C@](CF)(c3ccccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc([N+](=O)[O-])ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21
InChIInChI=1S/C23H25F3N4O5.C17H21F2NO3.C16H19F2N3O5.C16H21F2N3O3.C16H20F2N2O3.C16H19F2NO3.6CH4/c1-12-21-20(18(34-12)9-32-2)23(10-24,30-22(27)35-21)14-5-13(3-4-15(14)26)6-17(31)16-7-29-19(8-28-16)33-11-25;1-10-16-15(14(22-10)8-21-3)17(9-18,20-11(2)23-16)12-6-4-5-7-13(12)19;1-8-14-13(12(25-8)6-24-2)16(7-17,20-15(19)26-14)10-5-9(21(22)23)3-4-11(10)18;1-8-14-13(12(23-8)6-22-2)16(7-17,21-15(20)24-14)10-5-9(19)3-4-11(10)18;1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18;1-9-15-14(13(7-20)21-9)16(8-17,19-10(2)22-15)11-5-3-4-6-12(11)18;;;;;;/h3-5,7-8,12,18,20-21H,6,9-11H2,1-2H3,(H2,27,30);4-7,10,14-16H,8-9H2,1-3H3;3-5,8,12-14H,6-7H2,1-2H3,(H2,19,20);3-5,8,12-14H,6-7,19H2,1-2H3,(H2,20,21);3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20);3-6,9,13-15,20H,7-8H2,1-2H3;6*1H4/t12-,18+,20+,21-,23-;10-,14+,15+,16-,17-;2*8-,12+,13+,14-,16-;9-,12+,13+,14-,16-;9-,13+,14+,15-,16-;;;;;;/m111111....../s1
InChIKeyBSFKQSHNQHXSSR-PTUFQDPHSA-N
MW2266.45 g/mol
LogP15.90
Rot. Bonds29

About 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane

2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane (PubChem CID 157445948) has the molecular formula C110H149F13N14O22 and a molecular weight of 2266.45 g/mol. Its IUPAC name is 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane.

Molecular Properties

Compound Name2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane
PubChem CID157445948
Molecular FormulaC110H149F13N14O22
Molecular Weight2266.45 g/mol
Exact Mass2265.08
IUPAC Name2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane
SMILESC.C.C.C.C.C.CC1=N[C@](CF)(c2ccccc2F)[C@@H]2[C@H](O1)[C@@H](C)O[C@H]2CO.COC[C@@H]1O[C@H](C)[C@H]2OC(C)=N[C@](CF)(c3ccccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc([N+](=O)[O-])ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21
InChIInChI=1S/C23H25F3N4O5.C17H21F2NO3.C16H19F2N3O5.C16H21F2N3O3.C16H20F2N2O3.C16H19F2NO3.6CH4/c1-12-21-20(18(34-12)9-32-2)23(10-24,30-22(27)35-21)14-5-13(3-4-15(14)26)6-17(31)16-7-29-19(8-28-16)33-11-25;1-10-16-15(14(22-10)8-21-3)17(9-18,20-11(2)23-16)12-6-4-5-7-13(12)19;1-8-14-13(12(25-8)6-24-2)16(7-17,20-15(19)26-14)10-5-9(21(22)23)3-4-11(10)18;1-8-14-13(12(23-8)6-22-2)16(7-17,21-15(20)24-14)10-5-9(19)3-4-11(10)18;1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18;1-9-15-14(13(7-20)21-9)16(8-17,19-10(2)22-15)11-5-3-4-6-12(11)18;;;;;;/h3-5,7-8,12,18,20-21H,6,9-11H2,1-2H3,(H2,27,30);4-7,10,14-16H,8-9H2,1-3H3;3-5,8,12-14H,6-7H2,1-2H3,(H2,19,20);3-5,8,12-14H,6-7,19H2,1-2H3,(H2,20,21);3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20);3-6,9,13-15,20H,7-8H2,1-2H3;6*1H4/t12-,18+,20+,21-,23-;10-,14+,15+,16-,17-;2*8-,12+,13+,14-,16-;9-,12+,13+,14-,16-;9-,13+,14+,15-,16-;;;;;;/m111111....../s1
InChIKeyBSFKQSHNQHXSSR-PTUFQDPHSA-N
XLogP15.90
TPSA476.62 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds29
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002266.45
LogP ≤ 515.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane?
The IUPAC name of 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane (CID 157445948) is 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane.
What is the SMILES notation for 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane?
The canonical SMILES for 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane is C.C.C.C.C.C.CC1=N[C@](CF)(c2ccccc2F)[C@@H]2[C@H](O1)[C@@H](C)O[C@H]2CO.COC[C@@H]1O[C@H](C)[C@H]2OC(C)=N[C@](CF)(c3ccccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(CC(=O)c4cnc(OCF)cn4)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc(N)ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3cc([N+](=O)[O-])ccc3F)[C@H]21.COC[C@@H]1O[C@H](C)[C@H]2OC(N)=N[C@](CF)(c3ccccc3F)[C@H]21.
What is the InChIKey of 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane?
The InChIKey is BSFKQSHNQHXSSR-PTUFQDPHSA-N. The full InChI is InChI=1S/C23H25F3N4O5.C17H21F2NO3.C16H19F2N3O5.C16H21F2N3O3.C16H20F2N2O3.C16H19F2NO3.6CH4/c1-12-21-20(18(34-12)9-32-2)23(10-24,30-22(27)35-21)14-5-13(3-4-15(14)26)6-17(31)16-7-29-19(8-28-16)33-11-25;1-10-16-15(14(22-10)8-21-3)17(9-18,20-11(2)23-16)12-6-4-5-7-13(12)19;1-8-14-13(12(25-8)6-24-2)16(7-17,20-15(19)26-14)10-5-9(21(22)23)3-4-11(10)18;1-8-14-13(12(23-8)6-22-2)16(7-17,21-15(20)24-14)10-5-9(19)3-4-11(10)18;1-9-14-13(12(22-9)7-21-2)16(8-17,20-15(19)23-14)10-5-3-4-6-11(10)18;1-9-15-14(13(7-20)21-9)16(8-17,19-10(2)22-15)11-5-3-4-6-12(11)18;;;;;;/h3-5,7-8,12,18,20-21H,6,9-11H2,1-2H3,(H2,27,30);4-7,10,14-16H,8-9H2,1-3H3;3-5,8,12-14H,6-7H2,1-2H3,(H2,19,20);3-5,8,12-14H,6-7,19H2,1-2H3,(H2,20,21);3-6,9,12-14H,7-8H2,1-2H3,(H2,19,20);3-6,9,13-15,20H,7-8H2,1-2H3;6*1H4/t12-,18+,20+,21-,23-;10-,14+,15+,16-,17-;2*8-,12+,13+,14-,16-;9-,12+,13+,14-,16-;9-,13+,14+,15-,16-;;;;;;/m111111....../s1.
What are the key properties of 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane?
2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane has a molecular weight of 2266.45 g/mol, XLogP of 15.90, 29 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,4aS,5R,7R,7aS)-2-amino-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone;(4S,4aS,5R,7R,7aS)-4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;[(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-5-yl]methanol;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-2,7-dimethyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazine;(4S,4aS,5R,7R,7aS)-4-(fluoromethyl)-4-(2-fluorophenyl)-5-(methoxymethyl)-7-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-2-amine;methane is sourced from PubChem (CID 157445948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).