(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

C23H20FN7O — CID 164719324

IUPAC(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCCn1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1nccc1C2
InChIInChI=1S/C23H20FN7O/c1-3-30-20(11-25)22-14-8-21(23(26)27-12-14)32-13(2)17-9-15(24)4-5-19(17)31-16(6-7-28-31)10-18(22)29-30/h4-9,12-13H,3,10H2,1-2H3,(H2,26,27)/t13-/m1/s1
InChIKeyRSPBCDACCKBQEM-CYBMUJFWSA-N
MW429.46 g/mol
LogP3.79
Rot. Bonds1

About (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 164719324) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID164719324
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCCn1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1nccc1C2
InChIInChI=1S/C23H20FN7O/c1-3-30-20(11-25)22-14-8-21(23(26)27-12-14)32-13(2)17-9-15(24)4-5-19(17)31-16(6-7-28-31)10-18(22)29-30/h4-9,12-13H,3,10H2,1-2H3,(H2,26,27)/t13-/m1/s1
InChIKeyRSPBCDACCKBQEM-CYBMUJFWSA-N
XLogP3.79
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Related Compounds

3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166837557
(19R)-22-amino-16-fluoro-19-methyl-20-oxa-5,6,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,4,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718997
(20R)-23-amino-17-fluoro-4,20-dimethyl-12-oxo-21-oxa-4,5,13,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8,10,14(19),15,17,22,24-decaene-3-carbonitrile
CID 118003043
(19R)-22-amino-16-fluoro-4,11,19-trimethyl-10-oxo-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,13(18),14,16,21,23-nonaene-3-carbonitrile
CID 118002900
(19R)-22-amino-16-fluoro-5,10,19-trimethyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
CID 164718892
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,9,11,12,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,10,13(18),14,16,21,23-decaen-22-amine
CID 166560029
23-amino-17-fluoro-4,20-dimethyl-21-oxa-4,5,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2,5,8(13),9,11,14(19),15,17,22,24-undecaene-3-carbonitrile
CID 166836430
(16R)-19-amino-13-fluoro-4,16-dimethylspiro[9,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-8,1'-cyclopropane]-3-carbonitrile
CID 118003017
21-amino-15-fluoro-4,18-dimethyl-7,11,19-trioxa-4,5,22-triazapentacyclo[18.3.1.18,10.02,6.012,17]pentacosa-1(24),2,5,12(17),13,15,20,22-octaene-3-carbonitrile
CID 123160314
22-amino-16-fluoro-4,19-dimethyl-7,12,20-trioxa-4,5,23-triazapentacyclo[19.3.1.18,11.02,6.013,18]hexacosa-1(25),2,5,13(18),14,16,21,23-octaene-3-carbonitrile
CID 123253192
(16R)-19-amino-13-fluoro-8,16-dimethyl-9-oxido-17-oxa-4,5,8,9,20-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaene-3-carbonitrile
CID 163417965
19-amino-8-ethyl-13-fluoro-4,16-dimethyl-9-oxo-7,17-dioxa-4,5,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 123474735

Frequently Asked Questions

What is the IUPAC name of (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 164719324) is (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is CCn1nc2c(c1C#N)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-n1nccc1C2.
What is the InChIKey of (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is RSPBCDACCKBQEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-3-30-20(11-25)22-14-8-21(23(26)27-12-14)32-13(2)17-9-15(24)4-5-19(17)31-16(6-7-28-31)10-18(22)29-30/h4-9,12-13H,3,10H2,1-2H3,(H2,26,27)/t13-/m1/s1.
What are the key properties of (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
(19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-22-amino-4-ethyl-16-fluoro-19-methyl-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2,5,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 164719324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).