2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide

C140H135F6N41O18 — CID 159754156

IUPAC2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide
SMILESCC(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.CC1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/2C24H24FN7O3.3C23H22FN7O3.C23H21FN6O3/c2*1-12(27)23(33)29-22-20-7-14(10-28-22)21-18(30-32(4)19(21)9-26)11-31(3)24(34)16-6-5-15(25)8-17(16)13(2)35-20;3*1-12-16-7-14(24)4-5-15(16)23(33)30(2)11-17-21(18(8-25)31(3)29-17)13-6-19(34-12)22(27-10-13)28-20(32)9-26;1-12-17-8-15(24)5-6-16(17)23(32)29(3)11-18-21(19(9-25)30(4)28-18)14-7-20(33-12)22(26-10-14)27-13(2)31/h2*5-8,10,12-13H,11,27H2,1-4H3,(H,28,29,33);3*4-7,10,12H,9,11,26H2,1-3H3,(H,27,28,32);5-8,10,12H,11H2,1-4H3,(H,26,27,31)/t12-,13+;12-,13-;2*12-;;12-/m0110.1/s1
InChIKeyNEAPFQDNROAPOS-LREXTWOYSA-N
MW2793.88 g/mol
LogP14.53
Rot. Bonds11

About 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide

2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide (PubChem CID 159754156) has the molecular formula C140H135F6N41O18 and a molecular weight of 2793.88 g/mol. Its IUPAC name is 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide
PubChem CID159754156
Molecular FormulaC140H135F6N41O18
Molecular Weight2793.88 g/mol
Exact Mass2792.08
IUPAC Name2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide
SMILESCC(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.CC1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIInChI=1S/2C24H24FN7O3.3C23H22FN7O3.C23H21FN6O3/c2*1-12(27)23(33)29-22-20-7-14(10-28-22)21-18(30-32(4)19(21)9-26)11-31(3)24(34)16-6-5-15(25)8-17(16)13(2)35-20;3*1-12-16-7-14(24)4-5-15(16)23(33)30(2)11-17-21(18(8-25)31(3)29-17)13-6-19(34-12)22(27-10-13)28-20(32)9-26;1-12-17-8-15(24)5-6-16(17)23(32)29(3)11-18-21(19(9-25)30(4)28-18)14-7-20(33-12)22(26-10-14)27-13(2)31/h2*5-8,10,12-13H,11,27H2,1-4H3,(H,28,29,33);3*4-7,10,12H,9,11,26H2,1-3H3,(H,27,28,32);5-8,10,12H,11H2,1-4H3,(H,26,27,31)/t12-,13+;12-,13-;2*12-;;12-/m0110.1/s1
InChIKeyNEAPFQDNROAPOS-LREXTWOYSA-N
XLogP14.53
TPSA808.94 Ų
H-Bond Donors11
H-Bond Acceptors47
Rotatable Bonds11
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002793.88
LogP ≤ 514.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1047

Analyze 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide 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 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide?
The IUPAC name of 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide (CID 159754156) is 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide.
What is the SMILES notation for 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide?
The canonical SMILES for 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide is CC(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.CC1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.C[C@H](N)C(=O)Nc1ncc2cc1O[C@H](C)c1cc(F)ccc1C(=O)N(C)Cc1nn(C)c(C#N)c1-2.C[C@H]1Oc2cc(cnc2NC(=O)CN)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21.
What is the InChIKey of 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide?
The InChIKey is NEAPFQDNROAPOS-LREXTWOYSA-N. The full InChI is InChI=1S/2C24H24FN7O3.3C23H22FN7O3.C23H21FN6O3/c2*1-12(27)23(33)29-22-20-7-14(10-28-22)21-18(30-32(4)19(21)9-26)11-31(3)24(34)16-6-5-15(25)8-17(16)13(2)35-20;3*1-12-16-7-14(24)4-5-15(16)23(33)30(2)11-17-21(18(8-25)31(3)29-17)13-6-19(34-12)22(27-10-13)28-20(32)9-26;1-12-17-8-15(24)5-6-16(17)23(32)29(3)11-18-21(19(9-25)30(4)28-18)14-7-20(33-12)22(26-10-14)27-13(2)31/h2*5-8,10,12-13H,11,27H2,1-4H3,(H,28,29,33);3*4-7,10,12H,9,11,26H2,1-3H3,(H,27,28,32);5-8,10,12H,11H2,1-4H3,(H,26,27,31)/t12-,13+;12-,13-;2*12-;;12-/m0110.1/s1.
What are the key properties of 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide?
2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide has a molecular weight of 2793.88 g/mol, XLogP of 14.53, 11 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl)acetamide;2-amino-N-[(16S)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide;(2R)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;(2S)-2-amino-N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]propanamide;N-[(16R)-3-cyano-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaen-19-yl]acetamide is sourced from PubChem (CID 159754156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).