22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine

C46H42FN13O2 — CID 165047182

IUPAC22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
SMILESCC1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2Cc2cnn(C)c2-c2ccc(F)cc21.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncncc1C2
InChIInChI=1S/C24H24N6O.C22H18FN7O/c1-4-30-23-17(12-29-30)8-16-10-26-13-28-22(16)19-6-5-14(2)7-20(19)15(3)31-21-9-18(23)11-27-24(21)25;1-11-16-7-14(23)3-4-15(16)21-13(10-27-30(21)2)5-17-20(18(8-24)29-28-17)12-6-19(31-11)22(25)26-9-12/h5-7,9-13,15H,4,8H2,1-3H3,(H2,25,27);3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)(H,28,29)
InChIKeyPCBZBFWPEOQALR-UHFFFAOYSA-N
MW827.93 g/mol
LogP7.87
Rot. Bonds1

About 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine

22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine (PubChem CID 165047182) has the molecular formula C46H42FN13O2 and a molecular weight of 827.93 g/mol. Its IUPAC name is 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine.

Molecular Properties

Compound Name22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
PubChem CID165047182
Molecular FormulaC46H42FN13O2
Molecular Weight827.93 g/mol
Exact Mass827.36
IUPAC Name22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine
SMILESCC1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2Cc2cnn(C)c2-c2ccc(F)cc21.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncncc1C2
InChIInChI=1S/C24H24N6O.C22H18FN7O/c1-4-30-23-17(12-29-30)8-16-10-26-13-28-22(16)19-6-5-14(2)7-20(19)15(3)31-21-9-18(23)11-27-24(21)25;1-11-16-7-14(23)3-4-15(16)21-13(10-27-30(21)2)5-17-20(18(8-24)29-28-17)12-6-19(31-11)22(25)26-9-12/h5-7,9-13,15H,4,8H2,1-3H3,(H2,25,27);3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)(H,28,29)
InChIKeyPCBZBFWPEOQALR-UHFFFAOYSA-N
XLogP7.87
TPSA210.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.93
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The IUPAC name of 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine (CID 165047182) is 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine.
What is the SMILES notation for 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The canonical SMILES for 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine is CC1Oc2cc(cnc2N)-c2c(C#N)n[nH]c2Cc2cnn(C)c2-c2ccc(F)cc21.CCn1ncc2c1-c1cnc(N)c(c1)OC(C)c1cc(C)ccc1-c1ncncc1C2.
What is the InChIKey of 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
The InChIKey is PCBZBFWPEOQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C22H18FN7O/c1-4-30-23-17(12-29-30)8-16-10-26-13-28-22(16)19-6-5-14(2)7-20(19)15(3)31-21-9-18(23)11-27-24(21)25;1-11-16-7-14(23)3-4-15(16)21-13(10-27-30(21)2)5-17-20(18(8-24)29-28-17)12-6-19(31-11)22(25)26-9-12/h5-7,9-13,15H,4,8H2,1-3H3,(H2,25,27);3-4,6-7,9-11H,5H2,1-2H3,(H2,25,26)(H,28,29).
What are the key properties of 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine?
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine has a molecular weight of 827.93 g/mol, XLogP of 7.87, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,5,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile;3-ethyl-17,20-dimethyl-21-oxa-3,4,10,12,24-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8,10,12,14(19),15,17,22,24-undecaen-23-amine is sourced from PubChem (CID 165047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).