1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine

C20H22FNS — CID 11580699

IUPAC1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2S1
InChIInChI=1S/C20H22FNS/c1-22(2)12-16-11-19-17-6-4-3-5-13(17)9-14-7-8-15(21)10-18(14)20(19)23-16/h3-8,10,16,19-20H,9,11-12H2,1-2H3/t16-,19-,20-/m1/s1
InChIKeyGRXPWFLIZOGNKT-NSISKUIASA-N
MW327.47 g/mol
LogP4.62
Rot. Bonds2

About 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine

1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine (PubChem CID 11580699) has the molecular formula C20H22FNS and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
PubChem CID11580699
Molecular FormulaC20H22FNS
Molecular Weight327.47 g/mol
Exact Mass327.15
IUPAC Name1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2S1
InChIInChI=1S/C20H22FNS/c1-22(2)12-16-11-19-17-6-4-3-5-13(17)9-14-7-8-15(21)10-18(14)20(19)23-16/h3-8,10,16,19-20H,9,11-12H2,1-2H3/t16-,19-,20-/m1/s1
InChIKeyGRXPWFLIZOGNKT-NSISKUIASA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine (CID 11580699) is 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1C[C@@H]2c3ccccc3Cc3ccc(F)cc3[C@H]2S1.
What is the InChIKey of 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
The InChIKey is GRXPWFLIZOGNKT-NSISKUIASA-N. The full InChI is InChI=1S/C20H22FNS/c1-22(2)12-16-11-19-17-6-4-3-5-13(17)9-14-7-8-15(21)10-18(14)20(19)23-16/h3-8,10,16,19-20H,9,11-12H2,1-2H3/t16-,19-,20-/m1/s1.
What are the key properties of 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine?
1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine has a molecular weight of 327.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11580699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).