(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

C23H23F3N2O2 — CID 141353714

IUPAC(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H]1c2cc(CC(F)(F)F)c(OC)cc2CCN1C3
InChIInChI=1S/C23H23F3N2O2/c1-29-15-3-4-19-17(9-15)18-10-21-16-7-14(11-23(24,25)26)22(30-2)8-13(16)5-6-28(21)12-20(18)27-19/h3-4,7-9,21,27H,5-6,10-12H2,1-2H3/t21-/m0/s1
InChIKeySSMTYPNWYFTIMQ-NRFANRHFSA-N
MW416.44 g/mol
LogP4.95
Rot. Bonds3

About (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene

(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (PubChem CID 141353714) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.

Molecular Properties

Compound Name(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
PubChem CID141353714
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC Name(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@H]1c2cc(CC(F)(F)F)c(OC)cc2CCN1C3
InChIInChI=1S/C23H23F3N2O2/c1-29-15-3-4-19-17(9-15)18-10-21-16-7-14(11-23(24,25)26)22(30-2)8-13(16)5-6-28(21)12-20(18)27-19/h3-4,7-9,21,27H,5-6,10-12H2,1-2H3/t21-/m0/s1
InChIKeySSMTYPNWYFTIMQ-NRFANRHFSA-N
XLogP4.95
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene with MolForge

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Related Compounds

(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
6,19-dimethoxy-18-[[4-(trifluoromethyl)phenyl]methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978869
6,19-dimethoxy-18-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene;octahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106-tripentacontayne
CID 162157407
18,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 134146205
18-[(3,5-difluorophenyl)methoxy]-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene;nonadecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117-nonapentacontayne
CID 159822779
6-ethyl-19-methoxy-18-phenylmethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
CID 131978765
18-methoxy-19-[(2-methylphenyl)methoxy]-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4,6,8,16,18,20-heptaene
CID 131978888
20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 134150128
1-(2,5-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865624
(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722573
(11S)-20-methoxy-11-methyl-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
CID 141353725
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552

Frequently Asked Questions

What is the IUPAC name of (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The IUPAC name of (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene (CID 141353714) is (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene.
What is the SMILES notation for (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The canonical SMILES for (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is COc1ccc2[nH]c3c(c2c1)C[C@H]1c2cc(CC(F)(F)F)c(OC)cc2CCN1C3.
What is the InChIKey of (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
The InChIKey is SSMTYPNWYFTIMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-29-15-3-4-19-17(9-15)18-10-21-16-7-14(11-23(24,25)26)22(30-2)8-13(16)5-6-28(21)12-20(18)27-19/h3-4,7-9,21,27H,5-6,10-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene?
(1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene has a molecular weight of 416.44 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,18-dimethoxy-19-(2,2,2-trifluoroethyl)-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene is sourced from PubChem (CID 141353714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).