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

C22H19FN8O — CID 144822381

IUPAC(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(nnc2N)-c2c(nn(C)c2C#N)NC2C=CC=CN2c2ccc(F)cc21
InChIInChI=1S/C22H19FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-19(31)26-22-20(17(11-24)30(2)29-22)15-10-18(32-12)21(25)28-27-15/h3-10,12,19H,1-2H3,(H2,25,28)(H,26,29)/t12-,19?/m1/s1
InChIKeyNBFKJNAITFUYLE-ISGGMURCSA-N
MW430.45 g/mol
LogP3.25
Rot. Bonds

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

(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile (PubChem CID 144822381) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile
PubChem CID144822381
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile
SMILESC[C@H]1Oc2cc(nnc2N)-c2c(nn(C)c2C#N)NC2C=CC=CN2c2ccc(F)cc21
InChIInChI=1S/C22H19FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-19(31)26-22-20(17(11-24)30(2)29-22)15-10-18(32-12)21(25)28-27-15/h3-10,12,19H,1-2H3,(H2,25,28)(H,26,29)/t12-,19?/m1/s1
InChIKeyNBFKJNAITFUYLE-ISGGMURCSA-N
XLogP3.25
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-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-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The IUPAC name of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile (CID 144822381) is (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile.
What is the SMILES notation for (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The canonical SMILES for (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile is C[C@H]1Oc2cc(nnc2N)-c2c(nn(C)c2C#N)NC2C=CC=CN2c2ccc(F)cc21.
What is the InChIKey of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile?
The InChIKey is NBFKJNAITFUYLE-ISGGMURCSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-12-14-9-13(23)6-7-16(14)31-8-4-3-5-19(31)26-22-20(17(11-24)30(2)29-22)15-10-18(32-12)21(25)28-27-15/h3-10,12,19H,1-2H3,(H2,25,28)(H,26,29)/t12-,19?/m1/s1.
What are the key properties of (20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile?
(20R)-23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile has a molecular weight of 430.45 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 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-4,5,7,13,24,25-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,9,11,14(19),15,17,22(26),23-decaene-3-carbonitrile is sourced from PubChem (CID 144822381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).