11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one

C145H158F2N42O14 — CID 161214497

IUPAC11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one
SMILESCOc1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1.Fc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCCO2.O=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1.O=C1CCc2cccc(c2)-c2cnn3ccc(nc23)NCCNC1.O=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)N1.O=C1NCCN(C2CC2)CCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.O=C1NCCNCCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2
InChIInChI=1S/C22H26N6O2.C19H20FN5O3.C19H22N6O2.C18H19N5O.C17H17FN4O2.C17H19N5O2.C17H19N5O.C16H16N6O/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28;20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25;26-11-10-24-9-7-20-5-6-21-19(27)15-3-1-2-14(12-15)16-13-22-25-8-4-17(24)23-18(16)25;24-15-5-4-13-2-1-3-14(10-13)16-12-21-23-9-6-17(22-18(16)23)20-8-7-19-11-15;18-13-8-12-9-14(10-13)24-6-1-5-23-7-3-19-16-2-4-22-17(21-16)15(12)11-20-22;1-23-14-3-2-12-10-15(14)24-9-7-18-5-6-19-16-4-8-22-17(21-16)13(12)11-20-22;1-3-13-11-14(4-1)23-10-8-18-6-2-7-19-16-5-9-22-17(21-16)15(13)12-20-22;23-15-10-17-5-6-18-14-4-7-22-16(21-14)13(9-19-22)11-2-1-3-12(8-11)20-15/h1-3,6,8,14-15,18,29H,4-5,7,9-13H2,(H,23,30);1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26);1-4,8,12-13,20,26H,5-7,9-11H2,(H,21,27);1-3,6,9-10,12,19H,4-5,7-8,11H2,(H,20,22);2,4,8-11H,1,3,5-7H2,(H,19,21);2-4,8,10-11,18H,5-7,9H2,1H3,(H,19,21);1,3-5,9,11-12,18H,2,6-8,10H2,(H,19,21);1-4,7-9,17H,5-6,10H2,(H,18,21)(H,20,23)
InChIKeyUWRFCYFSMWSLIO-UHFFFAOYSA-N
MW2751.13 g/mol
LogP13.84
Rot. Bonds9

About 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one

11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one (PubChem CID 161214497) has the molecular formula C145H158F2N42O14 and a molecular weight of 2751.13 g/mol. Its IUPAC name is 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one.

Molecular Properties

Compound Name11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one
PubChem CID161214497
Molecular FormulaC145H158F2N42O14
Molecular Weight2751.13 g/mol
Exact Mass2749.29
IUPAC Name11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one
SMILESCOc1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1.Fc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCCO2.O=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1.O=C1CCc2cccc(c2)-c2cnn3ccc(nc23)NCCNC1.O=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)N1.O=C1NCCN(C2CC2)CCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.O=C1NCCNCCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2
InChIInChI=1S/C22H26N6O2.C19H20FN5O3.C19H22N6O2.C18H19N5O.C17H17FN4O2.C17H19N5O2.C17H19N5O.C16H16N6O/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28;20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25;26-11-10-24-9-7-20-5-6-21-19(27)15-3-1-2-14(12-15)16-13-22-25-8-4-17(24)23-18(16)25;24-15-5-4-13-2-1-3-14(10-13)16-12-21-23-9-6-17(22-18(16)23)20-8-7-19-11-15;18-13-8-12-9-14(10-13)24-6-1-5-23-7-3-19-16-2-4-22-17(21-16)15(12)11-20-22;1-23-14-3-2-12-10-15(14)24-9-7-18-5-6-19-16-4-8-22-17(21-16)13(12)11-20-22;1-3-13-11-14(4-1)23-10-8-18-6-2-7-19-16-5-9-22-17(21-16)15(13)12-20-22;23-15-10-17-5-6-18-14-4-7-22-16(21-14)13(9-19-22)11-2-1-3-12(8-11)20-15/h1-3,6,8,14-15,18,29H,4-5,7,9-13H2,(H,23,30);1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26);1-4,8,12-13,20,26H,5-7,9-11H2,(H,21,27);1-3,6,9-10,12,19H,4-5,7-8,11H2,(H,20,22);2,4,8-11H,1,3,5-7H2,(H,19,21);2-4,8,10-11,18H,5-7,9H2,1H3,(H,19,21);1,3-5,9,11-12,18H,2,6-8,10H2,(H,19,21);1-4,7-9,17H,5-6,10H2,(H,18,21)(H,20,23)
InChIKeyUWRFCYFSMWSLIO-UHFFFAOYSA-N
XLogP13.84
TPSA622.11 Ų
H-Bond Donors17
H-Bond Acceptors52
Rotatable Bonds9
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002751.13
LogP ≤ 513.84
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1052

Analyze 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide;7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-ylmethanol;11-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;10-(3-pyrrolidin-1-ylpropyl)-7,13-dioxa-10,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;N-(3-pyrrolidin-1-ylpropyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
CID 159649237
7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
CID 136506212
7-oxa-11,16,20,21,24-pentazatetracyclo[15.5.2.12,6.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 137006950
4-fluoro-7-oxa-10,13,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 118372844
N-[2-(dimethylamino)ethyl]-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-13-carboxamide
CID 71542012
7-oxa-11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-9-one
CID 159906571
11-(4-hydroxybutyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
CID 136981041
(15R)-4-fluoro-7-oxa-11,17,21,22,25-pentazapentacyclo[16.5.2.12,6.011,15.021,24]hexacosa-1(24),2(26),3,5,18(25),19,22-heptaene
CID 137013977
4-fluoro-7-oxa-10,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-14-one
CID 144918238
(14S)-16-methyl-7-oxa-10,16,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene
CID 138605103
14-imino-7-oxa-10,19,20,23-tetrazatetracyclo[14.5.2.12,6.019,22]tetracosa-1(22),2(24),3,5,16(23),17,20-heptaen-15-one
CID 144918208
4,5-difluoro-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 136644706

Frequently Asked Questions

What is the IUPAC name of 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one?
The IUPAC name of 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one (CID 161214497) is 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one.
What is the SMILES notation for 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one?
The canonical SMILES for 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one is COc1ccc2cc1OCCNCCNc1ccn3ncc-2c3n1.Fc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCCO2.O=C(NCCF)c1ccc2cc1OCCOCCNc1ccn3ncc-2c3n1.O=C1CCc2cccc(c2)-c2cnn3ccc(nc23)NCCNC1.O=C1CNCCNc2ccn3ncc(c3n2)-c2cccc(c2)N1.O=C1NCCN(C2CC2)CCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.O=C1NCCNCCN(CCO)c2ccn3ncc(c3n2)-c2cccc1c2.c1cc2cc(c1)-c1cnn3ccc(nc13)NCCCNCCO2.
What is the InChIKey of 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one?
The InChIKey is UWRFCYFSMWSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C19H20FN5O3.C19H22N6O2.C18H19N5O.C17H17FN4O2.C17H19N5O2.C17H19N5O.C16H16N6O/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28;20-4-5-22-19(26)14-2-1-13-11-16(14)28-10-9-27-8-6-21-17-3-7-25-18(24-17)15(13)12-23-25;26-11-10-24-9-7-20-5-6-21-19(27)15-3-1-2-14(12-15)16-13-22-25-8-4-17(24)23-18(16)25;24-15-5-4-13-2-1-3-14(10-13)16-12-21-23-9-6-17(22-18(16)23)20-8-7-19-11-15;18-13-8-12-9-14(10-13)24-6-1-5-23-7-3-19-16-2-4-22-17(21-16)15(12)11-20-22;1-23-14-3-2-12-10-15(14)24-9-7-18-5-6-19-16-4-8-22-17(21-16)13(12)11-20-22;1-3-13-11-14(4-1)23-10-8-18-6-2-7-19-16-5-9-22-17(21-16)15(13)12-20-22;23-15-10-17-5-6-18-14-4-7-22-16(21-14)13(9-19-22)11-2-1-3-12(8-11)20-15/h1-3,6,8,14-15,18,29H,4-5,7,9-13H2,(H,23,30);1-3,7,11-12H,4-6,8-10H2,(H,21,24)(H,22,26);1-4,8,12-13,20,26H,5-7,9-11H2,(H,21,27);1-3,6,9-10,12,19H,4-5,7-8,11H2,(H,20,22);2,4,8-11H,1,3,5-7H2,(H,19,21);2-4,8,10-11,18H,5-7,9H2,1H3,(H,19,21);1,3-5,9,11-12,18H,2,6-8,10H2,(H,19,21);1-4,7-9,17H,5-6,10H2,(H,18,21)(H,20,23).
What are the key properties of 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one?
11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one has a molecular weight of 2751.13 g/mol, XLogP of 13.84, 9 rotatable bonds, 17 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;4-fluoro-7,11-dioxa-14,18,19,22-tetrazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;N-(2-fluoroethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide;7,10,13,17,18,21-hexazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-8-one;14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one;5-methoxy-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene;7-oxa-10,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene;11,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-9-one is sourced from PubChem (CID 161214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).