(16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C20H18FN5O3S — CID 118002973

IUPAC(16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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)CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C20H18FN5O3S/c1-11-14-8-13(21)3-4-18(14)30(27,28)6-5-15-19(16(9-22)26(2)25-15)12-7-17(29-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1
InChIKeyHZXHCDFXZQQTNX-LLVKDONJSA-N
MW427.46 g/mol
LogP2.54
Rot. Bonds

About (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 118002973) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID118002973
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name(16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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)CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C20H18FN5O3S/c1-11-14-8-13(21)3-4-18(14)30(27,28)6-5-15-19(16(9-22)26(2)25-15)12-7-17(29-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1
InChIKeyHZXHCDFXZQQTNX-LLVKDONJSA-N
XLogP2.54
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 118002973) is (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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)CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
The InChIKey is HZXHCDFXZQQTNX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-11-14-8-13(21)3-4-18(14)30(27,28)6-5-15-19(16(9-22)26(2)25-15)12-7-17(29-11)20(23)24-10-12/h3-4,7-8,10-11H,5-6H2,1-2H3,(H2,23,24)/t11-/m1/s1.
What are the key properties of (16R)-19-amino-13-fluoro-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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 427.46 g/mol, XLogP of 2.54, 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-4,16-dimethyl-9,9-dioxo-17-oxa-9λ6-thia-4,5,20-triazatetracyclo[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 118002973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).