N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

C162H148F8N50O30+2 — CID 159531528

IUPACN-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12
InChIInChI=1S/C22H21FN4O5.C21H19FN6O4.C21H20FN5O4.C20H19FN7O4.C20H18FN7O3.C20H17FN6O4.C19H17FN8O3.C19H16FN7O3/c1-31-20(28)5-3-18-17-9-13-8-14(15(23)10-16(13)27(17)22(30)32-18)12-2-4-19(25-11-12)26-7-6-24-21(26)29;1-27-25-20(24-26-27)15-4-3-11(10-23-15)13-7-12-8-17-18(5-6-19(29)31-2)32-21(30)28(17)16(12)9-14(13)22;1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29;1-26-24-23-25-28(26)18-5-3-11(10-22-18)13-7-12-8-16-17(4-6-19(29)31-2)32-20(30)27(16)15(12)9-14(13)21;1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-26-27(2)25-19;1-30-19(28)5-3-17-16-7-12-6-13(14(21)8-15(12)27(16)20(29)31-17)11-2-4-18(22-9-11)26-10-23-24-25-26;1-10(29)21-9-17-16-6-12-5-13(14(20)7-15(12)27(16)19(30)31-17)11-3-4-18(22-8-11)28-25-23-24-26(28)2;1-10(28)21-8-17-16-5-12-4-13(14(20)6-15(12)27(16)19(29)30-17)11-2-3-18(22-7-11)26-9-23-24-25-26/h2,4,8,10-11,17-18H,3,5-7,9H2,1H3,(H,24,29);3-4,7,9-10,17-18H,5-6,8H2,1-2H3;2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28);3,5,7,9-10,16-17H,4,6,8H2,1-2H3;3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29);2,4,6,8-10,16-17H,3,5,7H2,1H3;3-5,7-8,16-17H,6,9H2,1-2H3;2-4,6-7,9,16-17H,5,8H2,1H3,(H,21,28)/q;;;+1;;;;/p+1/t3*17-,18-;16-,17-;17-,18-;3*16-,17-/m00000000/s1
InChIKeyLFCCPJROYNLCQB-CKOCHZGYSA-O
MW3427.27 g/mol
LogP12.45
Rot. Bonds36

About N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate

N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (PubChem CID 159531528) has the molecular formula C162H148F8N50O30+2 and a molecular weight of 3427.27 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
PubChem CID159531528
Molecular FormulaC162H148F8N50O30+2
Molecular Weight3427.27 g/mol
Exact Mass3425.15
IUPAC NameN-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate
SMILESCC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12
InChIInChI=1S/C22H21FN4O5.C21H19FN6O4.C21H20FN5O4.C20H19FN7O4.C20H18FN7O3.C20H17FN6O4.C19H17FN8O3.C19H16FN7O3/c1-31-20(28)5-3-18-17-9-13-8-14(15(23)10-16(13)27(17)22(30)32-18)12-2-4-19(25-11-12)26-7-6-24-21(26)29;1-27-25-20(24-26-27)15-4-3-11(10-23-15)13-7-12-8-17-18(5-6-19(29)31-2)32-21(30)28(17)16(12)9-14(13)22;1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29;1-26-24-23-25-28(26)18-5-3-11(10-22-18)13-7-12-8-16-17(4-6-19(29)31-2)32-20(30)27(16)15(12)9-14(13)21;1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-26-27(2)25-19;1-30-19(28)5-3-17-16-7-12-6-13(14(21)8-15(12)27(16)20(29)31-17)11-2-4-18(22-9-11)26-10-23-24-25-26;1-10(29)21-9-17-16-6-12-5-13(14(20)7-15(12)27(16)19(30)31-17)11-3-4-18(22-8-11)28-25-23-24-26(28)2;1-10(28)21-8-17-16-5-12-4-13(14(20)6-15(12)27(16)19(29)30-17)11-2-3-18(22-7-11)26-9-23-24-25-26/h2,4,8,10-11,17-18H,3,5-7,9H2,1H3,(H,24,29);3-4,7,9-10,17-18H,5-6,8H2,1-2H3;2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28);3,5,7,9-10,16-17H,4,6,8H2,1-2H3;3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29);2,4,6,8-10,16-17H,3,5,7H2,1H3;3-5,7-8,16-17H,6,9H2,1-2H3;2-4,6-7,9,16-17H,5,8H2,1H3,(H,21,28)/q;;;+1;;;;/p+1/t3*17-,18-;16-,17-;17-,18-;3*16-,17-/m00000000/s1
InChIKeyLFCCPJROYNLCQB-CKOCHZGYSA-O
XLogP12.45
TPSA895.08 Ų
H-Bond Donors6
H-Bond Acceptors62
Rotatable Bonds36
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003427.27
LogP ≤ 512.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1062

Analyze N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate with MolForge

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What is the IUPAC name of N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The IUPAC name of N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate (CID 159531528) is N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate.
What is the SMILES notation for N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The canonical SMILES for N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-c5nnn(C)n5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5cnnn5)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(-n5nnn[n+]5C)nc4)cc3C[C@@H]12.COC(=O)CC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(N5CCNC5=O)nc4)cc3C[C@@H]12.
What is the InChIKey of N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
The InChIKey is LFCCPJROYNLCQB-CKOCHZGYSA-O. The full InChI is InChI=1S/C22H21FN4O5.C21H19FN6O4.C21H20FN5O4.C20H19FN7O4.C20H18FN7O3.C20H17FN6O4.C19H17FN8O3.C19H16FN7O3/c1-31-20(28)5-3-18-17-9-13-8-14(15(23)10-16(13)27(17)22(30)32-18)12-2-4-19(25-11-12)26-7-6-24-21(26)29;1-27-25-20(24-26-27)15-4-3-11(10-23-15)13-7-12-8-17-18(5-6-19(29)31-2)32-21(30)28(17)16(12)9-14(13)22;1-11(28)24-10-18-17-7-13-6-14(15(22)8-16(13)27(17)21(30)31-18)12-2-3-19(25-9-12)26-5-4-23-20(26)29;1-26-24-23-25-28(26)18-5-3-11(10-22-18)13-7-12-8-16-17(4-6-19(29)31-2)32-20(30)27(16)15(12)9-14(13)21;1-10(29)22-9-18-17-6-12-5-13(14(21)7-16(12)28(17)20(30)31-18)11-3-4-15(23-8-11)19-24-26-27(2)25-19;1-30-19(28)5-3-17-16-7-12-6-13(14(21)8-15(12)27(16)20(29)31-17)11-2-4-18(22-9-11)26-10-23-24-25-26;1-10(29)21-9-17-16-6-12-5-13(14(20)7-15(12)27(16)19(30)31-17)11-3-4-18(22-8-11)28-25-23-24-26(28)2;1-10(28)21-8-17-16-5-12-4-13(14(20)6-15(12)27(16)19(29)30-17)11-2-3-18(22-7-11)26-9-23-24-25-26/h2,4,8,10-11,17-18H,3,5-7,9H2,1H3,(H,24,29);3-4,7,9-10,17-18H,5-6,8H2,1-2H3;2-3,6,8-9,17-18H,4-5,7,10H2,1H3,(H,23,29)(H,24,28);3,5,7,9-10,16-17H,4,6,8H2,1-2H3;3-5,7-8,17-18H,6,9H2,1-2H3,(H,22,29);2,4,6,8-10,16-17H,3,5,7H2,1H3;3-5,7-8,16-17H,6,9H2,1-2H3;2-4,6-7,9,16-17H,5,8H2,1H3,(H,21,28)/q;;;+1;;;;/p+1/t3*17-,18-;16-,17-;17-,18-;3*16-,17-/m00000000/s1.
What are the key properties of N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate?
N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate has a molecular weight of 3427.27 g/mol, XLogP of 12.45, 36 rotatable bonds, 6 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;N-[[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]methyl]acetamide;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methylpentazol-2-ium-1-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-6-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(2-oxoimidazolidin-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate;methyl 3-[(3S,3aS)-7-fluoro-1-oxo-6-[6-(tetrazol-1-yl)-3-pyridinyl]-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-3-yl]propanoate is sourced from PubChem (CID 159531528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).