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

C19H21FN2O2S — CID 71759549

IUPAC(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-21-17-11-22(25(2,23)24)12-18(21)19(17)15-5-3-13(4-6-15)14-7-9-16(20)10-8-14/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?
InChIKeyYBHYAGZFJXWYRH-DFNIBXOVSA-N
MW360.45 g/mol
LogP2.53
Rot. Bonds3

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

(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759549) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759549
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC Name(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O2S/c1-21-17-11-22(25(2,23)24)12-18(21)19(17)15-5-3-13(4-6-15)14-7-9-16(20)10-8-14/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?
InChIKeyYBHYAGZFJXWYRH-DFNIBXOVSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (CID 71759549) is (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is CN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1C2c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YBHYAGZFJXWYRH-DFNIBXOVSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-21-17-11-22(25(2,23)24)12-18(21)19(17)15-5-3-13(4-6-15)14-7-9-16(20)10-8-14/h3-10,17-19H,11-12H2,1-2H3/t17-,18+,19?.
What are the key properties of (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 360.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).