(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

C21H23FN2O2S — CID 71759220

IUPAC(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O2S/c1-3-12-24-19-13-23(27(2,25)26)14-20(24)21(19)17-6-4-15(5-7-17)16-8-10-18(22)11-9-16/h3-11,19-21H,1,12-14H2,2H3/t19-,20+,21?
InChIKeyVCQWIBPPNHWAFO-WCRBZPEASA-N
MW386.49 g/mol
LogP3.09
Rot. Bonds5

About (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759220) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759220
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN2O2S/c1-3-12-24-19-13-23(27(2,25)26)14-20(24)21(19)17-6-4-15(5-7-17)16-8-10-18(22)11-9-16/h3-11,19-21H,1,12-14H2,2H3/t19-,20+,21?
InChIKeyVCQWIBPPNHWAFO-WCRBZPEASA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (CID 71759220) is (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is C=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is VCQWIBPPNHWAFO-WCRBZPEASA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-3-12-24-19-13-23(27(2,25)26)14-20(24)21(19)17-6-4-15(5-7-17)16-8-10-18(22)11-9-16/h3-11,19-21H,1,12-14H2,2H3/t19-,20+,21?.
What are the key properties of (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 386.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).