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

C22H25FN2O2S — CID 71760768

IUPAC(1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccc(-c4ccc(F)cc4)cc3)[C@H](C1)N2CC1CC1
InChIInChI=1S/C22H25FN2O2S/c1-28(26,27)24-13-20-22(21(14-24)25(20)12-15-2-3-15)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,15,20-22H,2-3,12-14H2,1H3/t20-,21+,22?
InChIKeyOAAMZFYBBNBPSZ-CBQGHPETSA-N
MW400.52 g/mol
LogP3.31
Rot. Bonds5

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

(1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71760768) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71760768
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccc(-c4ccc(F)cc4)cc3)[C@H](C1)N2CC1CC1
InChIInChI=1S/C22H25FN2O2S/c1-28(26,27)24-13-20-22(21(14-24)25(20)12-15-2-3-15)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,15,20-22H,2-3,12-14H2,1H3/t20-,21+,22?
InChIKeyOAAMZFYBBNBPSZ-CBQGHPETSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (CID 71760768) is (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is CS(=O)(=O)N1C[C@@H]2C(c3ccc(-c4ccc(F)cc4)cc3)[C@H](C1)N2CC1CC1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is OAAMZFYBBNBPSZ-CBQGHPETSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-28(26,27)24-13-20-22(21(14-24)25(20)12-15-2-3-15)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,15,20-22H,2-3,12-14H2,1H3/t20-,21+,22?.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
(1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 400.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71760768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).