15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C202H176ClF9N40O16 — CID 160800857

IUPAC15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCCOC3)cn1.O=C1Cc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(CF)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3cnc(F)c(Cl)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCOCc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C28H26N4O2.C26H25N5O2.C25H20F3N5O2.C25H21F2N5O2.C25H22FN5O2.C25H24N6O2.C24H19ClFN5O2.C24H19F2N5O2/c33-27-16-23-3-1-4-26(31-23)28-29-11-13-32(28)12-2-14-34-18-22-8-7-20(15-24(22)27)21-9-10-25(30-17-21)19-5-6-19;1-2-21-10-9-19(16-28-21)18-7-8-20-17-33-14-4-12-31-13-11-27-25(31)23-5-3-6-24(29-23)30-26(32)22(20)15-18;26-25(27,28)21-8-7-17(14-30-21)16-5-6-18-15-35-12-2-10-33-11-9-29-23(33)20-3-1-4-22(31-20)32-24(34)19(18)13-16;26-23(27)20-8-7-17(14-29-20)16-5-6-18-15-34-12-2-10-32-11-9-28-24(32)21-3-1-4-22(30-21)31-25(33)19(18)13-16;26-14-20-8-7-18(15-28-20)17-5-6-19-16-33-12-2-10-31-11-9-27-24(31)22-3-1-4-23(29-22)30-25(32)21(19)13-17;32-25-20-13-19(31-14-22(27-16-31)17-5-6-17)8-7-18(20)15-33-12-2-10-30-11-9-26-24(30)21-3-1-4-23(28-21)29-25;25-19-12-17(13-28-22(19)26)15-5-6-16-14-33-10-2-8-31-9-7-27-23(31)20-3-1-4-21(29-20)30-24(32)18(16)11-15;25-22(26)19-7-6-16(13-28-19)15-4-5-17-14-33-11-10-31-9-8-27-23(31)20-2-1-3-21(29-20)30-24(32)18(17)12-15/h1,3-4,7-11,13,15,17,19H,2,5-6,12,14,16,18H2;3,5-11,13,15-16H,2,4,12,14,17H2,1H3,(H,29,30,32);1,3-9,11,13-14H,2,10,12,15H2,(H,31,32,34);1,3-9,11,13-14,23H,2,10,12,15H2,(H,30,31,33);1,3-9,11,13,15H,2,10,12,14,16H2,(H,29,30,32);1,3-4,7-9,11,13-14,16-17H,2,5-6,10,12,15H2,(H,28,29,32);1,3-7,9,11-13H,2,8,10,14H2,(H,29,30,32);1-9,12-13,22H,10-11,14H2,(H,29,30,32)
InChIKeySDAYONHGQMMUEZ-UHFFFAOYSA-N
MW3626.33 g/mol
LogP38.82
Rot. Bonds14

About 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 160800857) has the molecular formula C202H176ClF9N40O16 and a molecular weight of 3626.33 g/mol. Its IUPAC name is 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID160800857
Molecular FormulaC202H176ClF9N40O16
Molecular Weight3626.33 g/mol
Exact Mass3623.37
IUPAC Name15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCCOC3)cn1.O=C1Cc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(CF)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3cnc(F)c(Cl)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCOCc2ccc(-c3ccc(C(F)F)nc3)cc21
InChIInChI=1S/C28H26N4O2.C26H25N5O2.C25H20F3N5O2.C25H21F2N5O2.C25H22FN5O2.C25H24N6O2.C24H19ClFN5O2.C24H19F2N5O2/c33-27-16-23-3-1-4-26(31-23)28-29-11-13-32(28)12-2-14-34-18-22-8-7-20(15-24(22)27)21-9-10-25(30-17-21)19-5-6-19;1-2-21-10-9-19(16-28-21)18-7-8-20-17-33-14-4-12-31-13-11-27-25(31)23-5-3-6-24(29-23)30-26(32)22(20)15-18;26-25(27,28)21-8-7-17(14-30-21)16-5-6-18-15-35-12-2-10-33-11-9-29-23(33)20-3-1-4-22(31-20)32-24(34)19(18)13-16;26-23(27)20-8-7-17(14-29-20)16-5-6-18-15-34-12-2-10-32-11-9-28-24(32)21-3-1-4-22(30-21)31-25(33)19(18)13-16;26-14-20-8-7-18(15-28-20)17-5-6-19-16-33-12-2-10-31-11-9-27-24(31)22-3-1-4-23(29-22)30-25(32)21(19)13-17;32-25-20-13-19(31-14-22(27-16-31)17-5-6-17)8-7-18(20)15-33-12-2-10-30-11-9-26-24(30)21-3-1-4-23(28-21)29-25;25-19-12-17(13-28-22(19)26)15-5-6-16-14-33-10-2-8-31-9-7-27-23(31)20-3-1-4-21(29-20)30-24(32)18(16)11-15;25-22(26)19-7-6-16(13-28-19)15-4-5-17-14-33-11-10-31-9-8-27-23(31)20-2-1-3-21(29-20)30-24(32)18(17)12-15/h1,3-4,7-11,13,15,17,19H,2,5-6,12,14,16,18H2;3,5-11,13,15-16H,2,4,12,14,17H2,1H3,(H,29,30,32);1,3-9,11,13-14H,2,10,12,15H2,(H,31,32,34);1,3-9,11,13-14,23H,2,10,12,15H2,(H,30,31,33);1,3-9,11,13,15H,2,10,12,14,16H2,(H,29,30,32);1,3-4,7-9,11,13-14,16-17H,2,5-6,10,12,15H2,(H,28,29,32);1,3-7,9,11-13H,2,8,10,14H2,(H,29,30,32);1-9,12-13,22H,10-11,14H2,(H,29,30,32)
InChIKeySDAYONHGQMMUEZ-UHFFFAOYSA-N
XLogP38.82
TPSA648.34 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds14
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003626.33
LogP ≤ 538.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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What is the IUPAC name of 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 160800857) is 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nccn2CCCOC3)cn1.O=C1Cc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3ccc(CF)nc3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-c3cnc(F)c(Cl)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCCOCc2ccc(-n3cnc(C4CC4)c3)cc21.O=C1Nc2cccc(n2)-c2nccn2CCOCc2ccc(-c3ccc(C(F)F)nc3)cc21.
What is the InChIKey of 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is SDAYONHGQMMUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2.C26H25N5O2.C25H20F3N5O2.C25H21F2N5O2.C25H22FN5O2.C25H24N6O2.C24H19ClFN5O2.C24H19F2N5O2/c33-27-16-23-3-1-4-26(31-23)28-29-11-13-32(28)12-2-14-34-18-22-8-7-20(15-24(22)27)21-9-10-25(30-17-21)19-5-6-19;1-2-21-10-9-19(16-28-21)18-7-8-20-17-33-14-4-12-31-13-11-27-25(31)23-5-3-6-24(29-23)30-26(32)22(20)15-18;26-25(27,28)21-8-7-17(14-30-21)16-5-6-18-15-35-12-2-10-33-11-9-29-23(33)20-3-1-4-22(31-20)32-24(34)19(18)13-16;26-23(27)20-8-7-17(14-29-20)16-5-6-18-15-34-12-2-10-32-11-9-28-24(32)21-3-1-4-22(30-21)31-25(33)19(18)13-16;26-14-20-8-7-18(15-28-20)17-5-6-19-16-33-12-2-10-31-11-9-27-24(31)22-3-1-4-23(29-22)30-25(32)21(19)13-17;32-25-20-13-19(31-14-22(27-16-31)17-5-6-17)8-7-18(20)15-33-12-2-10-30-11-9-26-24(30)21-3-1-4-23(28-21)29-25;25-19-12-17(13-28-22(19)26)15-5-6-16-14-33-10-2-8-31-9-7-27-23(31)20-3-1-4-21(29-20)30-24(32)18(16)11-15;25-22(26)19-7-6-16(13-28-19)15-4-5-17-14-33-11-10-31-9-8-27-23(31)20-2-1-3-21(29-20)30-24(32)18(17)12-15/h1,3-4,7-11,13,15,17,19H,2,5-6,12,14,16,18H2;3,5-11,13,15-16H,2,4,12,14,17H2,1H3,(H,29,30,32);1,3-9,11,13-14H,2,10,12,15H2,(H,31,32,34);1,3-9,11,13-14,23H,2,10,12,15H2,(H,30,31,33);1,3-9,11,13,15H,2,10,12,14,16H2,(H,29,30,32);1,3-4,7-9,11,13-14,16-17H,2,5-6,10,12,15H2,(H,28,29,32);1,3-7,9,11-13H,2,8,10,14H2,(H,29,30,32);1-9,12-13,22H,10-11,14H2,(H,29,30,32).
What are the key properties of 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 3626.33 g/mol, XLogP of 38.82, 14 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(5-chloro-6-fluoro-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4-cyclopropylimidazol-1-yl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(6-cyclopropyl-3-pyridinyl)-10-oxa-3,6,24-triazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,12(17),13,15,20(24),21-octaen-18-one;15-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;14-[6-(difluoromethyl)-3-pyridinyl]-9-oxa-3,6,18,23-tetrazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;15-(6-ethyl-3-pyridinyl)-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(fluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-[6-(trifluoromethyl)-3-pyridinyl]-10-oxa-3,6,19,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 160800857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).