(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile

C24H22FN7O — CID 164718690

IUPAC(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
SMILESCCc1c(C#N)nn2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C24H22FN7O/c1-4-17-20(9-26)29-32-12-15-11-31(3)30-22(15)18-6-5-16(25)8-19(18)13(2)33-21-7-14(23(17)32)10-28-24(21)27/h5-8,10-11,13H,4,12H2,1-3H3,(H2,27,28)/t13-/m1/s1
InChIKeyOCAXIXOIPNWVNM-CYBMUJFWSA-N
MW443.49 g/mol
LogP4.00
Rot. Bonds1

About (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile

(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile (PubChem CID 164718690) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
PubChem CID164718690
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile
SMILESCCc1c(C#N)nn2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2
InChIInChI=1S/C24H22FN7O/c1-4-17-20(9-26)29-32-12-15-11-31(3)30-22(15)18-6-5-16(25)8-19(18)13(2)33-21-7-14(23(17)32)10-28-24(21)27/h5-8,10-11,13H,4,12H2,1-3H3,(H2,27,28)/t13-/m1/s1
InChIKeyOCAXIXOIPNWVNM-CYBMUJFWSA-N
XLogP4.00
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile with MolForge

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Related Compounds

(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719344
22-amino-10,16,19-trimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164979222
(19R)-3-ethyl-10,16,19-trimethyl-20-oxa-4,5,6,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 165047029
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,5,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
CID 164719585
22-amino-16-fluoro-11,19-dimethyl-20-oxa-4,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8(12),9,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719325
CID 176958999
CID 176958999
(20R)-23-amino-17-fluoro-20-methyl-21-oxa-5,6,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,4,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 164719024
(19R)-22-amino-16-fluoro-5,19-dimethyl-20-oxa-10-thia-4,5,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,11,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164719126
(13R)-10-fluoro-4,13-dimethyl-21-propyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074260
(1R,13R)-21-ethyl-10-fluoro-4,13,24-trimethyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074445
(1R,13R)-21-ethyl-10,24,24-trifluoro-4,13-dimethyl-14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
CID 178074251
(1R,13R)-21-ethyl-10-fluoro-4,13-dimethylspiro[14-oxa-4,5,17,21,22-pentazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-2,5,7(12),8,10,15,17,19(27),20(26),22-decaene-24,1'-cyclopropane]-16-amine
CID 178074481

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile?
The IUPAC name of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile (CID 164718690) is (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile.
What is the SMILES notation for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile?
The canonical SMILES for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile is CCc1c(C#N)nn2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1C2.
What is the InChIKey of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile?
The InChIKey is OCAXIXOIPNWVNM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-4-17-20(9-26)29-32-12-15-11-31(3)30-22(15)18-6-5-16(25)8-19(18)13(2)33-21-7-14(23(17)32)10-28-24(21)27/h5-8,10-11,13H,4,12H2,1-3H3,(H2,27,28)/t13-/m1/s1.
What are the key properties of (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile?
(19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile has a molecular weight of 443.49 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-5,6,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,11,13(18),14,16,21,23-decaene-4-carbonitrile is sourced from PubChem (CID 164718690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).