(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

C25H23F3N6O — CID 178074251

IUPAC(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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2(F)F
InChIInChI=1S/C25H23F3N6O/c1-4-34-22-13-7-19(24(29)30-10-13)35-12(2)16-8-14(26)5-6-15(16)21-18(11-33(3)31-21)17-9-25(27,28)23(32-34)20(17)22/h5-8,10-12,17H,4,9H2,1-3H3,(H2,29,30)/t12-,17-/m1/s1
InChIKeyKQOCAYLAJKNJBB-SJKOYZFVSA-N
MW480.49 g/mol
LogP5.17
Rot. Bonds1

About (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

(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 (PubChem CID 178074251) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178074251
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name(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
SMILESCCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2(F)F
InChIInChI=1S/C25H23F3N6O/c1-4-34-22-13-7-19(24(29)30-10-13)35-12(2)16-8-14(26)5-6-15(16)21-18(11-33(3)31-21)17-9-25(27,28)23(32-34)20(17)22/h5-8,10-12,17H,4,9H2,1-3H3,(H2,29,30)/t12-,17-/m1/s1
InChIKeyKQOCAYLAJKNJBB-SJKOYZFVSA-N
XLogP5.17
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(1R,13R)-21-ethyl-1',1',10-trifluoro-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-24,2'-cyclopropane]-16-amine
CID 178074307
(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
(1R,13R)-21-ethyl-10-fluoro-2'-methoxy-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 178074485
(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
(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
(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
(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
(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-(cyclopropylmethyl)-10-fluoro-4,13-dimethyl-14-oxa-4,5,17,22,23-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),21-decaen-16-amine
CID 178074453
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nc2c3c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)cc1[C@H]3CC2(F)F.
What is the InChIKey of (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?
The InChIKey is KQOCAYLAJKNJBB-SJKOYZFVSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-4-34-22-13-7-19(24(29)30-10-13)35-12(2)16-8-14(26)5-6-15(16)21-18(11-33(3)31-21)17-9-25(27,28)23(32-34)20(17)22/h5-8,10-12,17H,4,9H2,1-3H3,(H2,29,30)/t12-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.49 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178074251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).