(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one

C85H79F3N24O8 — CID 157114246

About (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one

(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one (PubChem CID 157114246) has the molecular formula C85H79F3N24O8 and a molecular weight of 1642.85 g/mol. Its IUPAC name is (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one.

Molecular Properties

• Compound Name: (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one
• PubChem CID: 157114246
• Molecular Formula: C85H79F3N24O8
• Molecular Weight: 1642.85 g/mol
• Exact Mass: 1641.78
• IUPAC Name: (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one
• SMILES: [2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@@H](C)c2cc(F)ccc2C1=O.[2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@@]([2H])(C([2H])([2H])[2H])c2cc(C)ccc2C1=O.[2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@]([2H])(C([2H])([2H])[2H])c2cc(F)ccc2C1=O.[2H]C([2H])([2H])[C@@]1([2H])Oc2cc(cnc2N)-c2c(nn(C)c2[N+]#[C-])CN(C)C(=O)c2ccc(F)cc21
• InChI: InChI=1S/C22H22N6O2.3C21H19FN6O2/c1-12-6-7-15-16(8-12)13(2)30-18-9-14(10-25-20(18)23)19-17(11-27(4)22(15)29)26-28(5)21(19)24-3;3*1-11-15-8-13(22)5-6-14(15)21(29)27(3)10-16-18(20(24-2)28(4)26-16)12-7-17(30-11)19(23)25-9-12/h6-10,13H,11H2,1-2,4-5H3,(H2,23,25);3*5-9,11H,10H2,1,3-4H3,(H2,23,25)/t13-;3*11-/m0110/s1/i2D3,4D3,13D;1D3,3D3,11D;1D3,11D;3D3
• InChIKey: AHFAHZWFAJSLFA-RCENPQTKSA-N
• XLogP: 14.09
• TPSA: 362.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.85
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one?

The IUPAC name of (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one (CID 157114246) is (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one.

What is the SMILES notation for (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one?

The canonical SMILES for (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one is [2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@@H](C)c2cc(F)ccc2C1=O.[2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@@]([2H])(C([2H])([2H])[2H])c2cc(C)ccc2C1=O.[2H]C([2H])([2H])N1Cc2nn(C)c([N+]#[C-])c2-c2cnc(N)c(c2)O[C@]([2H])(C([2H])([2H])[2H])c2cc(F)ccc2C1=O.[2H]C([2H])([2H])[C@@]1([2H])Oc2cc(cnc2N)-c2c(nn(C)c2[N+]#[C-])CN(C)C(=O)c2ccc(F)cc21.

What is the InChIKey of (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one?

The InChIKey is AHFAHZWFAJSLFA-RCENPQTKSA-N. The full InChI is InChI=1S/C22H22N6O2.3C21H19FN6O2/c1-12-6-7-15-16(8-12)13(2)30-18-9-14(10-25-20(18)23)19-17(11-27(4)22(15)29)26-28(5)21(19)24-3;3*1-11-15-8-13(22)5-6-14(15)21(29)27(3)10-16-18(20(24-2)28(4)26-16)12-7-17(30-11)19(23)25-9-12/h6-10,13H,11H2,1-2,4-5H3,(H2,23,25);3*5-9,11H,10H2,1,3-4H3,(H2,23,25)/t13-;3*11-/m0110/s1/i2D3,4D3,13D;1D3,3D3,11D;1D3,11D;3D3.

What are the key properties of (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one?

(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one has a molecular weight of 1642.85 g/mol, XLogP of 14.09, 6 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4,8-dimethyl-16-(trideuteriomethyl)-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-9-one;(16R)-19-amino-16-deuterio-13-fluoro-3-isocyano-4-methyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-16-deuterio-3-isocyano-4,13-dimethyl-8,16-bis(trideuteriomethyl)-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-9-one;(16S)-19-amino-13-fluoro-3-isocyano-4,16-dimethyl-8-(trideuteriomethyl)-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-9-one is sourced from PubChem (CID 157114246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).