19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C19H17FN6O2S — CID 137090800

IUPAC19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)NS(=O)Cc2ccc(F)cc21
InChIInChI=1S/C19H17FN6O2S/c1-10-14-6-13(20)4-3-11(14)9-29(27)25-19-17(15(7-21)26(2)24-19)12-5-16(28-10)18(22)23-8-12/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyHMLSXBUGLADITI-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.80
Rot. Bonds

About 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 137090800) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 Name19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID137090800
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)NS(=O)Cc2ccc(F)cc21
InChIInChI=1S/C19H17FN6O2S/c1-10-14-6-13(20)4-3-11(14)9-29(27)25-19-17(15(7-21)26(2)24-19)12-5-16(28-10)18(22)23-8-12/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyHMLSXBUGLADITI-UHFFFAOYSA-N
XLogP2.80
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 137090800) is 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)NS(=O)Cc2ccc(F)cc21.
What is the InChIKey of 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 HMLSXBUGLADITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-10-14-6-13(20)4-3-11(14)9-29(27)25-19-17(15(7-21)26(2)24-19)12-5-16(28-10)18(22)23-8-12/h3-6,8,10H,9H2,1-2H3,(H2,22,23)(H,24,25).
What are the key properties of 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile?
19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 412.45 g/mol, XLogP of 2.80, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-13-fluoro-4,16-dimethyl-8-oxo-17-oxa-8λ4-thia-4,5,7,20-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 137090800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).