(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene

C24H25NO — CID 102241233

IUPAC(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene
SMILESC[C@H]1[C@H](c2ccccc2)OCc2ccccc2-c2ccccc2CN1C
InChIInChI=1S/C24H25NO/c1-18-24(19-10-4-3-5-11-19)26-17-21-13-7-9-15-23(21)22-14-8-6-12-20(22)16-25(18)2/h3-15,18,24H,16-17H2,1-2H3/t18-,24+/m0/s1
InChIKeyLAJJSDBZKBLBNC-MHECFPHRSA-N
MW343.47 g/mol
LogP5.45
Rot. Bonds1

About (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene

(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene (PubChem CID 102241233) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene.

Molecular Properties

Compound Name(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene
PubChem CID102241233
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene
SMILESC[C@H]1[C@H](c2ccccc2)OCc2ccccc2-c2ccccc2CN1C
InChIInChI=1S/C24H25NO/c1-18-24(19-10-4-3-5-11-19)26-17-21-13-7-9-15-23(21)22-14-8-6-12-20(22)16-25(18)2/h3-15,18,24H,16-17H2,1-2H3/t18-,24+/m0/s1
InChIKeyLAJJSDBZKBLBNC-MHECFPHRSA-N
XLogP5.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene?
The IUPAC name of (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene (CID 102241233) is (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene.
What is the SMILES notation for (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene?
The canonical SMILES for (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene is C[C@H]1[C@H](c2ccccc2)OCc2ccccc2-c2ccccc2CN1C.
What is the InChIKey of (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene?
The InChIKey is LAJJSDBZKBLBNC-MHECFPHRSA-N. The full InChI is InChI=1S/C24H25NO/c1-18-24(19-10-4-3-5-11-19)26-17-21-13-7-9-15-23(21)22-14-8-6-12-20(22)16-25(18)2/h3-15,18,24H,16-17H2,1-2H3/t18-,24+/m0/s1.
What are the key properties of (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene?
(10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene has a molecular weight of 343.47 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-11,12-dimethyl-10-phenyl-9-oxa-12-azatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene is sourced from PubChem (CID 102241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).