(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane

C144H173F3N38O10 — CID 167565360

IUPAC(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane
SMILESCC.CC.CC.CC.CC.CC.CN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O.COc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)C2=O
InChIInChI=1S/C23H25FN6O2.C23H25FN6O.C22H23FN6O.C22H22N6O2.2C21H21N7O2.6C2H6/c1-28-12-17-20(23(32-3)29(2)27-17)13-9-19(21(25)26-11-13)30-8-4-5-18(30)16-10-14(24)6-7-15(16)22(28)31;1-13-21-14-9-20(22(25)26-11-14)30-8-4-5-19(30)17-10-15(24)6-7-16(17)23(31)28(2)12-18(21)27-29(13)3;1-27-12-18-17(11-28(2)26-18)13-8-20(21(24)25-10-13)29-7-3-4-19(29)16-9-14(23)5-6-15(16)22(27)30;1-12-5-6-15-16(7-12)13(2)30-19-8-14(10-25-21(19)24)20-17(9-23)26-28(4)18(20)11-27(3)22(15)29;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-15(25-20)18-16(10-27(3)21(13)29)26-28(4)17(18)8-22;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-16(25-20)18-15(8-22)26-28(4)17(18)10-27(3)21(13)29;6*1-2/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H2,25,26);6-7,9-11,19H,4-5,8,12H2,1-3H3,(H2,25,26);5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-7,9,12H,10H2,1-4H3,(H2,23,24);6*1-2H3/t18-;2*19-;13-;2*12-;;;;;;/m111111....../s1
InChIKeyFFBMLGVBEZPMME-WFFHNLKOSA-N
MW2653.22 g/mol
LogP23.57
Rot. Bonds1

About (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane

(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane (PubChem CID 167565360) has the molecular formula C144H173F3N38O10 and a molecular weight of 2653.22 g/mol. Its IUPAC name is (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane.

Molecular Properties

Compound Name(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane
PubChem CID167565360
Molecular FormulaC144H173F3N38O10
Molecular Weight2653.22 g/mol
Exact Mass2651.41
IUPAC Name(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane
SMILESCC.CC.CC.CC.CC.CC.CN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O.COc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)C2=O
InChIInChI=1S/C23H25FN6O2.C23H25FN6O.C22H23FN6O.C22H22N6O2.2C21H21N7O2.6C2H6/c1-28-12-17-20(23(32-3)29(2)27-17)13-9-19(21(25)26-11-13)30-8-4-5-18(30)16-10-14(24)6-7-15(16)22(28)31;1-13-21-14-9-20(22(25)26-11-14)30-8-4-5-19(30)17-10-15(24)6-7-16(17)23(31)28(2)12-18(21)27-29(13)3;1-27-12-18-17(11-28(2)26-18)13-8-20(21(24)25-10-13)29-7-3-4-19(29)16-9-14(23)5-6-15(16)22(27)30;1-12-5-6-15-16(7-12)13(2)30-19-8-14(10-25-21(19)24)20-17(9-23)26-28(4)18(20)11-27(3)22(15)29;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-15(25-20)18-16(10-27(3)21(13)29)26-28(4)17(18)8-22;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-16(25-20)18-15(8-22)26-28(4)17(18)10-27(3)21(13)29;6*1-2/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H2,25,26);6-7,9-11,19H,4-5,8,12H2,1-3H3,(H2,25,26);5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-7,9,12H,10H2,1-4H3,(H2,23,24);6*1-2H3/t18-;2*19-;13-;2*12-;;;;;;/m111111....../s1
InChIKeyFFBMLGVBEZPMME-WFFHNLKOSA-N
XLogP23.57
TPSA606.03 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds1
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002653.22
LogP ≤ 523.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane?
The IUPAC name of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane (CID 167565360) is (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane.
What is the SMILES notation for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane?
The canonical SMILES for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane is CC.CC.CC.CC.CC.CC.CN1Cc2nn(C)cc2-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C1=O.COc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1c2c(nn1C)CN(C)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.Cc1ccc2c(c1)[C@@H](C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(C#N)nn(C)c1CN(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CN(C)C2=O.
What is the InChIKey of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane?
The InChIKey is FFBMLGVBEZPMME-WFFHNLKOSA-N. The full InChI is InChI=1S/C23H25FN6O2.C23H25FN6O.C22H23FN6O.C22H22N6O2.2C21H21N7O2.6C2H6/c1-28-12-17-20(23(32-3)29(2)27-17)13-9-19(21(25)26-11-13)30-8-4-5-18(30)16-10-14(24)6-7-15(16)22(28)31;1-13-21-14-9-20(22(25)26-11-14)30-8-4-5-19(30)17-10-15(24)6-7-16(17)23(31)28(2)12-18(21)27-29(13)3;1-27-12-18-17(11-28(2)26-18)13-8-20(21(24)25-10-13)29-7-3-4-19(29)16-9-14(23)5-6-15(16)22(27)30;1-12-5-6-15-16(7-12)13(2)30-19-8-14(10-25-21(19)24)20-17(9-23)26-28(4)18(20)11-27(3)22(15)29;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-15(25-20)18-16(10-27(3)21(13)29)26-28(4)17(18)8-22;1-11-5-6-13-14(7-11)12(2)30-20-19(23)24-9-16(25-20)18-15(8-22)26-28(4)17(18)10-27(3)21(13)29;6*1-2/h6-7,9-11,18H,4-5,8,12H2,1-3H3,(H2,25,26);6-7,9-11,19H,4-5,8,12H2,1-3H3,(H2,25,26);5-6,8-11,19H,3-4,7,12H2,1-2H3,(H2,24,25);5-8,10,13H,11H2,1-4H3,(H2,24,25);2*5-7,9,12H,10H2,1-4H3,(H2,23,24);6*1-2H3/t18-;2*19-;13-;2*12-;;;;;;/m111111....../s1.
What are the key properties of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane?
(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane has a molecular weight of 2653.22 g/mol, XLogP of 23.57, 1 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-19-methoxy-14,18-dimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(6R)-24-amino-9-fluoro-14,18,19-trimethyl-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-13-one;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2(6),3,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-5,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile;ethane is sourced from PubChem (CID 167565360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).