(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

C21H23N7O2S — CID 122434156

IUPAC(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCN=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1
InChIInChI=1S/C21H23N7O2S/c1-12-5-6-16-15(7-12)13(2)30-19-8-14(10-25-21(19)23)20-17(11-31(29,24-3)27-16)26-28(4)18(20)9-22/h5-8,10,13H,11H2,1-4H3,(H2,23,25)(H,24,27,29)/t13-,31?/m1/s1
InChIKeyZAFNZROEURGWFG-BWFPZVSSSA-N
MW437.53 g/mol
LogP3.32
Rot. Bonds

About (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (PubChem CID 122434156) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
PubChem CID122434156
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name(16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
SMILESCN=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1
InChIInChI=1S/C21H23N7O2S/c1-12-5-6-16-15(7-12)13(2)30-19-8-14(10-25-21(19)23)20-17(11-31(29,24-3)27-16)26-28(4)18(20)9-22/h5-8,10,13H,11H2,1-4H3,(H2,23,25)(H,24,27,29)/t13-,31?/m1/s1
InChIKeyZAFNZROEURGWFG-BWFPZVSSSA-N
XLogP3.32
TPSA131.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile (CID 122434156) is (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile is CN=S1(=O)Cc2nn(C)c(C#N)c2-c2cnc(N)c(c2)O[C@H](C)c2cc(C)ccc2N1.
What is the InChIKey of (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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 ZAFNZROEURGWFG-BWFPZVSSSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-12-5-6-16-15(7-12)13(2)30-19-8-14(10-25-21(19)23)20-17(11-31(29,24-3)27-16)26-28(4)18(20)9-22/h5-8,10,13H,11H2,1-4H3,(H2,23,25)(H,24,27,29)/t13-,31?/m1/s1.
What are the key properties of (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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 437.53 g/mol, XLogP of 3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-4,13,16-trimethyl-8-methylimino-8-oxo-17-oxa-8λ6-thia-4,5,9,20-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 122434156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).