(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

C94H108BrN31O12 — CID 165069196

IUPAC(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(Br)c(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cnc(OC)c(c1)N2
InChIInChI=1S/C19H21BrN6O3.3C19H22N6O2.C18H21N7O3/c1-10-8-29-9-11-4-13(20)17(28-3)14(5-11)24-15-6-16(21-2)26-18(25-15)12(7-22-26)19(27)23-10;3*1-11-4-13-6-14(5-11)23-16-7-17(20-3)25-18(24-16)15(8-21-25)19(26)22-12(2)9-27-10-13;1-10-8-28-9-11-4-13(18(27-3)20-6-11)23-14-5-15(19-2)25-16(24-14)12(7-21-25)17(26)22-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25);3*4-8,12,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);4-7,10,19H,8-9H2,1-3H3,(H,22,26)(H,23,24)/t10-;3*12-;10-/m11111/s1
InChIKeySLZNVPBRFUGSNJ-BSXYJXPQSA-N
MW1944.01 g/mol
LogP11.92
Rot. Bonds7

About (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one

(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (PubChem CID 165069196) has the molecular formula C94H108BrN31O12 and a molecular weight of 1944.01 g/mol. Its IUPAC name is (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.

Molecular Properties

Compound Name(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
PubChem CID165069196
Molecular FormulaC94H108BrN31O12
Molecular Weight1944.01 g/mol
Exact Mass1941.80
IUPAC Name(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(Br)c(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cnc(OC)c(c1)N2
InChIInChI=1S/C19H21BrN6O3.3C19H22N6O2.C18H21N7O3/c1-10-8-29-9-11-4-13(20)17(28-3)14(5-11)24-15-6-16(21-2)26-18(25-15)12(7-22-26)19(27)23-10;3*1-11-4-13-6-14(5-11)23-16-7-17(20-3)25-18(24-16)15(8-21-25)19(26)22-12(2)9-27-10-13;1-10-8-28-9-11-4-13(18(27-3)20-6-11)23-14-5-15(19-2)25-16(24-14)12(7-21-25)17(26)22-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25);3*4-8,12,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);4-7,10,19H,8-9H2,1-3H3,(H,22,26)(H,23,24)/t10-;3*12-;10-/m11111/s1
InChIKeySLZNVPBRFUGSNJ-BSXYJXPQSA-N
XLogP11.92
TPSA494.25 Ų
H-Bond Donors15
H-Bond Acceptors38
Rotatable Bonds7
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.01
LogP ≤ 511.92
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1038

Analyze (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one with MolForge

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Related Compounds

(11R)-4,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165100417
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20,22-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 155114608
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
CID 155114825
(15R)-7,15-dimethyl-22-(methylamino)-12-oxa-2,5,6,7,16,20,21,24-octazapentacyclo[16.5.2.13,10.04,8.021,25]hexacosa-1(24),3,5,8,10(26),18(25),19,22-octaen-17-one
CID 169191260
tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 164959080
(11R)-4-methoxy-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165027139
(11R)-18-ethyl-11-methyl-4-(trifluoromethoxy)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one
CID 165076866
4-amino-5-[amino(methyl)amino]-12-(hydroxymethyl)-19-(methylamino)-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.13,7.018,22]tricosa-1(21),3,5,7(23),15(22),16,19-heptaen-14-one
CID 169191490
5-amino-4-[amino(methyl)amino]-10,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-13-one
CID 169191529
(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
CID 176808025
(11R)-18-ethyl-11-methyl-5-pyridin-2-yl-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),6,14(21),15,18-hexaene-4,13-dione
CID 165067721
5,9-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;5,10-dimethyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19,21-hexazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;9-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one;10-methyl-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
CID 165080614

Frequently Asked Questions

What is the IUPAC name of (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The IUPAC name of (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one (CID 165069196) is (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one.
What is the SMILES notation for (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The canonical SMILES for (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(Br)c(OC)c(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cc(C)cc(c1)N2.CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)COCc1cnc(OC)c(c1)N2.
What is the InChIKey of (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
The InChIKey is SLZNVPBRFUGSNJ-BSXYJXPQSA-N. The full InChI is InChI=1S/C19H21BrN6O3.3C19H22N6O2.C18H21N7O3/c1-10-8-29-9-11-4-13(20)17(28-3)14(5-11)24-15-6-16(21-2)26-18(25-15)12(7-22-26)19(27)23-10;3*1-11-4-13-6-14(5-11)23-16-7-17(20-3)25-18(24-16)15(8-21-25)19(26)22-12(2)9-27-10-13;1-10-8-28-9-11-4-13(18(27-3)20-6-11)23-14-5-15(19-2)25-16(24-14)12(7-21-25)17(26)22-10/h4-7,10,21H,8-9H2,1-3H3,(H,23,27)(H,24,25);3*4-8,12,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);4-7,10,19H,8-9H2,1-3H3,(H,22,26)(H,23,24)/t10-;3*12-;10-/m11111/s1.
What are the key properties of (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one?
(11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one has a molecular weight of 1944.01 g/mol, XLogP of 11.92, 7 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-bromo-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one;tris((11R)-5,11-dimethyl-18-(methylamino)-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one);(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,5,12,16,17,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-13-one is sourced from PubChem (CID 165069196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).