(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene

C24H24FNO — CID 101155182

IUPAC(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene
SMILESCN1Cc2ccccc2-c2cc(F)ccc2COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H24FNO/c1-26-15-19-9-5-6-10-23(19)24-14-21(25)12-11-20(24)16-27-17-22(26)13-18-7-3-2-4-8-18/h2-12,14,22H,13,15-17H2,1H3/t22-/m0/s1
InChIKeyJLKPNZOMNUCGIJ-QFIPXVFZSA-N
MW361.46 g/mol
LogP5.07
Rot. Bonds2

About (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene

(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene (PubChem CID 101155182) has the molecular formula C24H24FNO and a molecular weight of 361.46 g/mol. Its IUPAC name is (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene.

Molecular Properties

Compound Name(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene
PubChem CID101155182
Molecular FormulaC24H24FNO
Molecular Weight361.46 g/mol
Exact Mass361.18
IUPAC Name(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene
SMILESCN1Cc2ccccc2-c2cc(F)ccc2COC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H24FNO/c1-26-15-19-9-5-6-10-23(19)24-14-21(25)12-11-20(24)16-27-17-22(26)13-18-7-3-2-4-8-18/h2-12,14,22H,13,15-17H2,1H3/t22-/m0/s1
InChIKeyJLKPNZOMNUCGIJ-QFIPXVFZSA-N
XLogP5.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene?
The IUPAC name of (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene (CID 101155182) is (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene.
What is the SMILES notation for (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene?
The canonical SMILES for (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene is CN1Cc2ccccc2-c2cc(F)ccc2COC[C@@H]1Cc1ccccc1.
What is the InChIKey of (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene?
The InChIKey is JLKPNZOMNUCGIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24FNO/c1-26-15-19-9-5-6-10-23(19)24-14-21(25)12-11-20(24)16-27-17-22(26)13-18-7-3-2-4-8-18/h2-12,14,22H,13,15-17H2,1H3/t22-/m0/s1.
What are the key properties of (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene?
(11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene has a molecular weight of 361.46 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-benzyl-4-fluoro-12-methyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2(7),3,5,14,16-hexaene is sourced from PubChem (CID 101155182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).