(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

C22H17FN6OS — CID 164719126

IUPAC(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2Cc2csnc2-c2ccc(F)cc21
InChIInChI=1S/C22H17FN6OS/c1-11-16-7-14(23)3-4-15(16)21-13(10-31-28-21)5-18-20(17(8-24)27-29(18)2)12-6-19(30-11)22(25)26-9-12/h3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)/t11-/m1/s1
InChIKeyIJYFGQGFOVHCOM-LLVKDONJSA-N
MW432.48 g/mol
LogP4.24
Rot. Bonds

About (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 164719126) has the molecular formula C22H17FN6OS and a molecular weight of 432.48 g/mol. Its IUPAC name is (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID164719126
Molecular FormulaC22H17FN6OS
Molecular Weight432.48 g/mol
Exact Mass432.12
IUPAC Name(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2Cc2csnc2-c2ccc(F)cc21
InChIInChI=1S/C22H17FN6OS/c1-11-16-7-14(23)3-4-15(16)21-13(10-31-28-21)5-18-20(17(8-24)27-29(18)2)12-6-19(30-11)22(25)26-9-12/h3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)/t11-/m1/s1
InChIKeyIJYFGQGFOVHCOM-LLVKDONJSA-N
XLogP4.24
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (CID 164719126) is (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is C[C@H]1Oc2cc(cnc2N)-c2c(C#N)nn(C)c2Cc2csnc2-c2ccc(F)cc21.
What is the InChIKey of (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is IJYFGQGFOVHCOM-LLVKDONJSA-N. The full InChI is InChI=1S/C22H17FN6OS/c1-11-16-7-14(23)3-4-15(16)21-13(10-31-28-21)5-18-20(17(8-24)27-29(18)2)12-6-19(30-11)22(25)26-9-12/h3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)/t11-/m1/s1.
What are the key properties of (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 432.48 g/mol, XLogP of 4.24, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 164719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).