(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile

C21H19FN6O2 — CID 162703963

IUPAC(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile
SMILES[2H]C([2H])([2H])n1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1/i3D3
InChIKeyIIXWYSCJSQVBQM-LMUHODJSSA-N
MW409.44 g/mol
LogP2.80
Rot. Bonds1

About (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile

(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile (PubChem CID 162703963) has the molecular formula C21H19FN6O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile
PubChem CID162703963
Molecular FormulaC21H19FN6O2
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile
SMILES[2H]C([2H])([2H])n1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIInChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1/i3D3
InChIKeyIIXWYSCJSQVBQM-LMUHODJSSA-N
XLogP2.80
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile (CID 162703963) is (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile is [2H]C([2H])([2H])n1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2.
What is the InChIKey of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile?
The InChIKey is IIXWYSCJSQVBQM-LMUHODJSSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1/i3D3.
What are the key properties of (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile?
(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile has a molecular weight of 409.44 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxo-4-(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-octaene-3-carbonitrile is sourced from PubChem (CID 162703963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).