(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine

C23H22FN7O — CID 178074355

IUPAC(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nncn1C3CC2
InChIInChI=1S/C23H22FN7O/c1-3-31-21-13-8-19(22(25)26-10-13)32-12(2)16-9-14(24)4-5-15(16)23-28-27-11-30(23)18-7-6-17(29-31)20(18)21/h4-5,8-12,18H,3,6-7H2,1-2H3,(H2,25,26)/t12-,18?/m1/s1
InChIKeyITUDXDBETAKTIJ-GKOGFXNCSA-N
MW431.48 g/mol
LogP3.93
Rot. Bonds1

About (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine

(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine (PubChem CID 178074355) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine.

Molecular Properties

Compound Name(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
PubChem CID178074355
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nncn1C3CC2
InChIInChI=1S/C23H22FN7O/c1-3-31-21-13-8-19(22(25)26-10-13)32-12(2)16-9-14(24)4-5-15(16)23-28-27-11-30(23)18-7-6-17(29-31)20(18)21/h4-5,8-12,18H,3,6-7H2,1-2H3,(H2,25,26)/t12-,18?/m1/s1
InChIKeyITUDXDBETAKTIJ-GKOGFXNCSA-N
XLogP3.93
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine with MolForge

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Related Compounds

(13R)-21-ethyl-10-fluoro-3,13-dimethyl-14-oxa-2,4,17,21,22-pentazahexacyclo[18.6.1.115,19.02,6.07,12.023,27]octacosa-3,5,7(12),8,10,15,17,19(28),20(27),22-decaen-16-amine
CID 178074249
(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
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-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 166560167
(8Z)-5-chloro-3-ethyl-13-fluoro-16-methyl-8-(methyliminomethyl)-17-oxa-3,4,20-triazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),4,8,10(15),11,13,18,20-nonaene-9,19-diamine
CID 176959074
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,8,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 164718774
(13R)-21-ethyl-10-fluoro-4,13-dimethyl-24-(oxetan-3-yl)-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 178074306
(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
(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
(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-9-thia-3,4,5,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
CID 164719141
(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
(19R)-3-ethyl-16-fluoro-19-methyl-20-oxa-3,4,8,9,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,9,11,13(18),14,16,21,23-decaen-22-amine
CID 166560148

Frequently Asked Questions

What is the IUPAC name of (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine?
The IUPAC name of (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine (CID 178074355) is (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine.
What is the SMILES notation for (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine?
The canonical SMILES for (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nncn1C3CC2.
What is the InChIKey of (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine?
The InChIKey is ITUDXDBETAKTIJ-GKOGFXNCSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-3-31-21-13-8-19(22(25)26-10-13)32-12(2)16-9-14(24)4-5-15(16)23-28-27-11-30(23)18-7-6-17(29-31)20(18)21/h4-5,8-12,18H,3,6-7H2,1-2H3,(H2,25,26)/t12-,18?/m1/s1.
What are the key properties of (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine?
(13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine has a molecular weight of 431.48 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-21-ethyl-10-fluoro-13-methyl-14-oxa-2,4,5,17,21,22-hexazahexacyclo[18.5.1.115,19.02,6.07,12.023,26]heptacosa-3,5,7(12),8,10,15,17,19(27),20(26),22-decaen-16-amine is sourced from PubChem (CID 178074355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).