6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

C168H148Cl8F12N30O19 — CID 157226254

IUPAC6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3cnc(OCc4cocn4)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21
InChIInChI=1S/C23H21ClFN5O4.C22H20F2N4O3.C21H18Cl2N4O2.C21H18ClFN4O2.C21H17F3N4O2.C20H18Cl2FN3O2.C20H17ClF3N3O2.C20H19ClFN3O2/c1-12(25)23(16-6-20(16)34-22(26)30-23)15-4-13(2-3-17(15)24)5-19(31)18-7-28-21(8-27-18)33-10-14-9-32-11-29-14;1-3-6-30-20-11-26-17(10-27-20)18(29)8-13-4-5-16(24)14(7-13)22(12(2)23)15-9-19(15)31-21(25)28-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-15(13)22)7-17(28)19-16(23)6-12(9-24)10-26-19;1-11(23)21(15-8-19(15)29-20(25)27-21)14-6-12(2-4-16(14)22)7-18(28)17-5-3-13(9-24)10-26-17;1-10(22)21(13-7-18(13)30-20(26)28-21)14-4-12(5-15(23)19(14)24)6-17(29)16-3-2-11(8-25)9-27-16;1-10(23)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)22)7-17(27)16-5-3-12(21)9-25-16;1-9(22)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-14(12)23)5-16(28)18-15(24)6-11(21)8-26-18;1-2-20(14-9-18(14)27-19(23)25-20)13-7-11(3-5-15(13)22)8-17(26)16-6-4-12(21)10-24-16/h2-4,7-9,11-12,16,20H,5-6,10H2,1H3,(H2,26,30);1,4-5,7,10-12,15,19H,6,8-9H2,2H3,(H2,25,28);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);2-6,10-11,15,19H,7-8H2,1H3,(H2,25,27);2-5,9-10,13,18H,6-7H2,1H3,(H2,26,28);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);3-7,10,14,18H,2,8-9H2,1H3,(H2,23,25)/t12?,16-,20+,23+;12?,15-,19+,22+;14-,18+,21+;11?,15-,19+,21+;10?,13-,18+,21-;10?,14-,18+,20+;9?,13-,17+,20+;14-,18+,20+/m00000000/s1
InChIKeyATOMAEKTAWQMSB-HXWIWHLOSA-N
MW3402.82 g/mol
LogP27.50
Rot. Bonds45

About 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone

6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 157226254) has the molecular formula C168H148Cl8F12N30O19 and a molecular weight of 3402.82 g/mol. Its IUPAC name is 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
PubChem CID157226254
Molecular FormulaC168H148Cl8F12N30O19
Molecular Weight3402.82 g/mol
Exact Mass3396.89
IUPAC Name6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone
SMILESC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3cnc(OCc4cocn4)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21
InChIInChI=1S/C23H21ClFN5O4.C22H20F2N4O3.C21H18Cl2N4O2.C21H18ClFN4O2.C21H17F3N4O2.C20H18Cl2FN3O2.C20H17ClF3N3O2.C20H19ClFN3O2/c1-12(25)23(16-6-20(16)34-22(26)30-23)15-4-13(2-3-17(15)24)5-19(31)18-7-28-21(8-27-18)33-10-14-9-32-11-29-14;1-3-6-30-20-11-26-17(10-27-20)18(29)8-13-4-5-16(24)14(7-13)22(12(2)23)15-9-19(15)31-21(25)28-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-15(13)22)7-17(28)19-16(23)6-12(9-24)10-26-19;1-11(23)21(15-8-19(15)29-20(25)27-21)14-6-12(2-4-16(14)22)7-18(28)17-5-3-13(9-24)10-26-17;1-10(22)21(13-7-18(13)30-20(26)28-21)14-4-12(5-15(23)19(14)24)6-17(29)16-3-2-11(8-25)9-27-16;1-10(23)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)22)7-17(27)16-5-3-12(21)9-25-16;1-9(22)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-14(12)23)5-16(28)18-15(24)6-11(21)8-26-18;1-2-20(14-9-18(14)27-19(23)25-20)13-7-11(3-5-15(13)22)8-17(26)16-6-4-12(21)10-24-16/h2-4,7-9,11-12,16,20H,5-6,10H2,1H3,(H2,26,30);1,4-5,7,10-12,15,19H,6,8-9H2,2H3,(H2,25,28);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);2-6,10-11,15,19H,7-8H2,1H3,(H2,25,27);2-5,9-10,13,18H,6-7H2,1H3,(H2,26,28);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);3-7,10,14,18H,2,8-9H2,1H3,(H2,23,25)/t12?,16-,20+,23+;12?,15-,19+,22+;14-,18+,21+;11?,15-,19+,21+;10?,13-,18+,21-;10?,14-,18+,20+;9?,13-,17+,20+;14-,18+,20+/m00000000/s1
InChIKeyATOMAEKTAWQMSB-HXWIWHLOSA-N
XLogP27.50
TPSA762.20 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds45
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003402.82
LogP ≤ 527.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Analyze 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The IUPAC name of 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone (CID 157226254) is 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The canonical SMILES for 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is C#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C(C)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3cnc(OCc4cocn4)cn3)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.CC(F)[C@]1(c2cc(CC(=O)c3ncc(Cl)cc3F)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21.CC[C@]1(c2cc(CC(=O)c3ncc(C#N)cc3Cl)ccc2Cl)N=C(N)O[C@@H]2C[C@@H]21.
What is the InChIKey of 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
The InChIKey is ATOMAEKTAWQMSB-HXWIWHLOSA-N. The full InChI is InChI=1S/C23H21ClFN5O4.C22H20F2N4O3.C21H18Cl2N4O2.C21H18ClFN4O2.C21H17F3N4O2.C20H18Cl2FN3O2.C20H17ClF3N3O2.C20H19ClFN3O2/c1-12(25)23(16-6-20(16)34-22(26)30-23)15-4-13(2-3-17(15)24)5-19(31)18-7-28-21(8-27-18)33-10-14-9-32-11-29-14;1-3-6-30-20-11-26-17(10-27-20)18(29)8-13-4-5-16(24)14(7-13)22(12(2)23)15-9-19(15)31-21(25)28-22;1-2-21(14-8-18(14)29-20(25)27-21)13-5-11(3-4-15(13)22)7-17(28)19-16(23)6-12(9-24)10-26-19;1-11(23)21(15-8-19(15)29-20(25)27-21)14-6-12(2-4-16(14)22)7-18(28)17-5-3-13(9-24)10-26-17;1-10(22)21(13-7-18(13)30-20(26)28-21)14-4-12(5-15(23)19(14)24)6-17(29)16-3-2-11(8-25)9-27-16;1-10(23)20(14-8-18(14)28-19(24)26-20)13-6-11(2-4-15(13)22)7-17(27)16-5-3-12(21)9-25-16;1-9(22)20(13-7-17(13)29-19(25)27-20)12-4-10(2-3-14(12)23)5-16(28)18-15(24)6-11(21)8-26-18;1-2-20(14-9-18(14)27-19(23)25-20)13-7-11(3-5-15(13)22)8-17(26)16-6-4-12(21)10-24-16/h2-4,7-9,11-12,16,20H,5-6,10H2,1H3,(H2,26,30);1,4-5,7,10-12,15,19H,6,8-9H2,2H3,(H2,25,28);3-6,10,14,18H,2,7-8H2,1H3,(H2,25,27);2-6,10-11,15,19H,7-8H2,1H3,(H2,25,27);2-5,9-10,13,18H,6-7H2,1H3,(H2,26,28);2-6,9-10,14,18H,7-8H2,1H3,(H2,24,26);2-4,6,8-9,13,17H,5,7H2,1H3,(H2,25,27);3-7,10,14,18H,2,8-9H2,1H3,(H2,23,25)/t12?,16-,20+,23+;12?,15-,19+,22+;14-,18+,21+;11?,15-,19+,21+;10?,13-,18+,21-;10?,14-,18+,20+;9?,13-,17+,20+;14-,18+,20+/m00000000/s1.
What are the key properties of 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone?
6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 3402.82 g/mol, XLogP of 27.50, 45 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-ethyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-[5-(1,3-oxazol-4-ylmethoxy)pyrazin-2-yl]ethanone;6-[2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-chloro-3-fluoro-2-pyridinyl)ethanone;2-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-prop-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 157226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).