(16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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

C20H19FN6OS — CID 118002833

IUPAC(16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)Sc2ccc(F)cc21
InChIInChI=1S/C20H19FN6OS/c1-11-14-7-13(21)4-5-18(14)29-26(2)10-15-19(16(8-22)27(3)25-15)12-6-17(28-11)20(23)24-9-12/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1
InChIKeyWFYXDVGBGPSEST-LLVKDONJSA-N
MW410.48 g/mol
LogP3.67
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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 118002833) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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 CID118002833
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name(16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)Sc2ccc(F)cc21
InChIInChI=1S/C20H19FN6OS/c1-11-14-7-13(21)4-5-18(14)29-26(2)10-15-19(16(8-22)27(3)25-15)12-6-17(28-11)20(23)24-9-12/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1
InChIKeyWFYXDVGBGPSEST-LLVKDONJSA-N
XLogP3.67
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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 118002833) is (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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 C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)Sc2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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 WFYXDVGBGPSEST-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19FN6OS/c1-11-14-7-13(21)4-5-18(14)29-26(2)10-15-19(16(8-22)27(3)25-15)12-6-17(28-11)20(23)24-9-12/h4-7,9,11H,10H2,1-3H3,(H2,23,24)/t11-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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-4,8,16-trimethyl-17-oxa-9-thia-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 410.48 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-13-fluoro-4,8,16-trimethyl-17-oxa-9-thia-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 118002833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).