(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C24H25F3N2O — CID 67543713

IUPAC(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C24H25F3N2O/c1-28-17-6-8-21(28)23-19-14-18(30-2)7-9-20(19)29(22(23)13-17)11-10-15-4-3-5-16(12-15)24(25,26)27/h3-5,7,9,12,14,17,21H,6,8,10-11,13H2,1-2H3/t17-,21+/m1/s1
InChIKeyVIFSVNQYHVIEJZ-UTKZUKDTSA-N
MW414.47 g/mol
LogP5.60
Rot. Bonds4

About (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 67543713) has the molecular formula C24H25F3N2O and a molecular weight of 414.47 g/mol. Its IUPAC name is (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID67543713
Molecular FormulaC24H25F3N2O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C24H25F3N2O/c1-28-17-6-8-21(28)23-19-14-18(30-2)7-9-20(19)29(22(23)13-17)11-10-15-4-3-5-16(12-15)24(25,26)27/h3-5,7,9,12,14,17,21H,6,8,10-11,13H2,1-2H3/t17-,21+/m1/s1
InChIKeyVIFSVNQYHVIEJZ-UTKZUKDTSA-N
XLogP5.60
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 67543713) is (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1ccc2c(c1)c1c(n2CCc2cccc(C(F)(F)F)c2)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is VIFSVNQYHVIEJZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H25F3N2O/c1-28-17-6-8-21(28)23-19-14-18(30-2)7-9-20(19)29(22(23)13-17)11-10-15-4-3-5-16(12-15)24(25,26)27/h3-5,7,9,12,14,17,21H,6,8,10-11,13H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
(1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 414.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-5-methoxy-15-methyl-9-[2-[3-(trifluoromethyl)phenyl]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 67543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).