(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile

C22H17FN8O — CID 118002871

IUPAC(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=CN2c2ccc(F)cc21
InChIInChI=1S/C22H17FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-18(31)28-21-19(17(10-24)30(2)29-21)15-11-26-20(25)22(27-15)32-12/h3-9,11-12H,1-2H3,(H2,25,26)/b28-18-/t12-/m1/s1
InChIKeyRMZAFTAZAQWSGR-UQPAJTPVSA-N
MW428.43 g/mol
LogP3.54
Rot. Bonds

About (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile

(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile (PubChem CID 118002871) has the molecular formula C22H17FN8O and a molecular weight of 428.43 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile
PubChem CID118002871
Molecular FormulaC22H17FN8O
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile
SMILESC[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=CN2c2ccc(F)cc21
InChIInChI=1S/C22H17FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-18(31)28-21-19(17(10-24)30(2)29-21)15-11-26-20(25)22(27-15)32-12/h3-9,11-12H,1-2H3,(H2,25,26)/b28-18-/t12-/m1/s1
InChIKeyRMZAFTAZAQWSGR-UQPAJTPVSA-N
XLogP3.54
TPSA118.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile (CID 118002871) is (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile is C[C@H]1Oc2nc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=CN2c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile?
The InChIKey is RMZAFTAZAQWSGR-UQPAJTPVSA-N. The full InChI is InChI=1S/C22H17FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-18(31)28-21-19(17(10-24)30(2)29-21)15-11-26-20(25)22(27-15)32-12/h3-9,11-12H,1-2H3,(H2,25,26)/b28-18-/t12-/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile has a molecular weight of 428.43 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile is sourced from PubChem (CID 118002871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).