22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

C22H19FN8O — CID 123945827

IUPAC22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C22H19FN8O/c1-11-15-7-13(23)4-5-14(15)21-17(28-31(3)29-21)8-16-20(18(9-24)30(2)27-16)12-6-19(32-11)22(25)26-10-12/h4-7,10-11H,8H2,1-3H3,(H2,25,26)
InChIKeyIYHWRHWGLMNBDT-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.91
Rot. Bonds

About 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile

22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 123945827) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID123945827
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2nn(C)nc2-c2ccc(F)cc21
InChIInChI=1S/C22H19FN8O/c1-11-15-7-13(23)4-5-14(15)21-17(28-31(3)29-21)8-16-20(18(9-24)30(2)27-16)12-6-19(32-11)22(25)26-10-12/h4-7,10-11H,8H2,1-3H3,(H2,25,26)
InChIKeyIYHWRHWGLMNBDT-UHFFFAOYSA-N
XLogP2.91
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile (CID 123945827) is 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)Cc2nn(C)nc2-c2ccc(F)cc21.
What is the InChIKey of 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is IYHWRHWGLMNBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-11-15-7-13(23)4-5-14(15)21-17(28-31(3)29-21)8-16-20(18(9-24)30(2)27-16)12-6-19(32-11)22(25)26-10-12/h4-7,10-11H,8H2,1-3H3,(H2,25,26).
What are the key properties of 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile?
22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 430.45 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-16-fluoro-4,10,19-trimethyl-20-oxa-4,5,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,11,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 123945827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).