(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol

C21H24FNO2 — CID 58948749

IUPAC(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3[C@](C)(O)c3ccc(F)cc3[C@H]2O1
InChIInChI=1S/C21H24FNO2/c1-21(24)18-7-5-4-6-15(18)16-11-14(12-23(2)3)25-20(16)17-10-13(22)8-9-19(17)21/h4-10,14,16,20,24H,11-12H2,1-3H3/t14-,16-,20+,21+/m1/s1
InChIKeyRZRWDUCNDOPSIF-GNBIQWSPSA-N
MW341.43 g/mol
LogP3.57
Rot. Bonds2

About (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol

(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol (PubChem CID 58948749) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol.

Molecular Properties

Compound Name(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol
PubChem CID58948749
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3[C@](C)(O)c3ccc(F)cc3[C@H]2O1
InChIInChI=1S/C21H24FNO2/c1-21(24)18-7-5-4-6-15(18)16-11-14(12-23(2)3)25-20(16)17-10-13(22)8-9-19(17)21/h4-10,14,16,20,24H,11-12H2,1-3H3/t14-,16-,20+,21+/m1/s1
InChIKeyRZRWDUCNDOPSIF-GNBIQWSPSA-N
XLogP3.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol?
The IUPAC name of (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol (CID 58948749) is (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol.
What is the SMILES notation for (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol?
The canonical SMILES for (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol is CN(C)C[C@H]1C[C@@H]2c3ccccc3[C@](C)(O)c3ccc(F)cc3[C@H]2O1.
What is the InChIKey of (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol?
The InChIKey is RZRWDUCNDOPSIF-GNBIQWSPSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-21(24)18-7-5-4-6-15(18)16-11-14(12-23(2)3)25-20(16)17-10-13(22)8-9-19(17)21/h4-10,14,16,20,24H,11-12H2,1-3H3/t14-,16-,20+,21+/m1/s1.
What are the key properties of (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol?
(2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol has a molecular weight of 341.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R,13S)-4-[(dimethylamino)methyl]-17-fluoro-13-methyl-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-13-ol is sourced from PubChem (CID 58948749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).