23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

C22H17FN8O — CID 144822721

IUPAC23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=NN2c2ccc(F)cc21
InChIInChI=1S/C22H17FN8O/c1-12-15-9-14(23)5-6-16(15)31-19(4-3-7-27-31)28-22-20(17(10-24)30(2)29-22)13-8-18(32-12)21(25)26-11-13/h3-9,11-12H,1-2H3,(H2,25,26)/b28-19-
InChIKeyQSJUQWSLIOQIGH-USHMODERSA-N
MW428.43 g/mol
LogP3.62
Rot. Bonds

About 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile

23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (PubChem CID 144822721) has the molecular formula C22H17FN8O and a molecular weight of 428.43 g/mol. Its IUPAC name is 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.

Molecular Properties

Compound Name23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
PubChem CID144822721
Molecular FormulaC22H17FN8O
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
SMILESCC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=NN2c2ccc(F)cc21
InChIInChI=1S/C22H17FN8O/c1-12-15-9-14(23)5-6-16(15)31-19(4-3-7-27-31)28-22-20(17(10-24)30(2)29-22)13-8-18(32-12)21(25)26-11-13/h3-9,11-12H,1-2H3,(H2,25,26)/b28-19-
InChIKeyQSJUQWSLIOQIGH-USHMODERSA-N
XLogP3.62
TPSA117.71 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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The IUPAC name of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile (CID 144822721) is 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile.
What is the SMILES notation for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The canonical SMILES for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)/N=C2/C=CC=NN2c2ccc(F)cc21.
What is the InChIKey of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
The InChIKey is QSJUQWSLIOQIGH-USHMODERSA-N. The full InChI is InChI=1S/C22H17FN8O/c1-12-15-9-14(23)5-6-16(15)31-19(4-3-7-27-31)28-22-20(17(10-24)30(2)29-22)13-8-18(32-12)21(25)26-11-13/h3-9,11-12H,1-2H3,(H2,25,26)/b28-19-.
What are the key properties of 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile?
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile has a molecular weight of 428.43 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,7,12,13,24-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,7,9,11,14(19),15,17,22,24-undecaene-3-carbonitrile is sourced from PubChem (CID 144822721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).