9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine

C23H24F3NO — CID 175399732

IUPAC9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
SMILESCOc1ccc2c(c1)C1(C)CCCCC1(CC(F)(F)F)N=C2c1ccccc1
InChIInChI=1S/C23H24F3NO/c1-21-12-6-7-13-22(21,15-23(24,25)26)27-20(16-8-4-3-5-9-16)18-11-10-17(28-2)14-19(18)21/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyYMGDNEGXIHTCKK-UHFFFAOYSA-N
MW387.45 g/mol
LogP6.07
Rot. Bonds3

About 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine

9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine (PubChem CID 175399732) has the molecular formula C23H24F3NO and a molecular weight of 387.45 g/mol. Its IUPAC name is 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine.

Molecular Properties

Compound Name9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
PubChem CID175399732
Molecular FormulaC23H24F3NO
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
SMILESCOc1ccc2c(c1)C1(C)CCCCC1(CC(F)(F)F)N=C2c1ccccc1
InChIInChI=1S/C23H24F3NO/c1-21-12-6-7-13-22(21,15-23(24,25)26)27-20(16-8-4-3-5-9-16)18-11-10-17(28-2)14-19(18)21/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3
InChIKeyYMGDNEGXIHTCKK-UHFFFAOYSA-N
XLogP6.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The IUPAC name of 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine (CID 175399732) is 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine.
What is the SMILES notation for 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The canonical SMILES for 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine is COc1ccc2c(c1)C1(C)CCCCC1(CC(F)(F)F)N=C2c1ccccc1.
What is the InChIKey of 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The InChIKey is YMGDNEGXIHTCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO/c1-21-12-6-7-13-22(21,15-23(24,25)26)27-20(16-8-4-3-5-9-16)18-11-10-17(28-2)14-19(18)21/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3.
What are the key properties of 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine has a molecular weight of 387.45 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine is sourced from PubChem (CID 175399732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).