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

C19H20BrFN2O2S — CID 71759061

IUPAC(1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccc(Br)cc3)[C@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-26(24,25)22-11-17-19(14-4-6-15(20)7-5-14)18(12-22)23(17)10-13-2-8-16(21)9-3-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19?
InChIKeyJXYPYHVNUCLONJ-DFNIBXOVSA-N
MW439.35 g/mol
LogP3.20
Rot. Bonds4

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

(1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 71759061) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID71759061
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC Name(1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCS(=O)(=O)N1C[C@@H]2C(c3ccc(Br)cc3)[C@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-26(24,25)22-11-17-19(14-4-6-15(20)7-5-14)18(12-22)23(17)10-13-2-8-16(21)9-3-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19?
InChIKeyJXYPYHVNUCLONJ-DFNIBXOVSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidine-1-sulfonamide
CID 24739388
(3S,6R)-2-[(4-bromo-2,5-difluoro-phenyl)methyl]-3-methyl-6-phenyl-thiazinane 1,1-dioxide
CID 118222984
1-[(4-Bromophenyl)(phenyl)methyl]-4-(4-fluorobenzenesulfonyl)piperazine
CID 46100905
1-[(4-Bromophenyl)(phenyl)methyl]-4-(5-fluoro-2-methylbenzenesulfonyl)piperazine
CID 46100933
1-[(4-Bromophenyl)-phenylmethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46100934
1-[(4-Bromophenyl)(phenyl)methyl]-4-(3-fluoro-4-methylbenzenesulfonyl)piperazine
CID 46100963
(1S,5R)-7-[4-(4-fluorophenyl)phenyl]-3-methylsulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
CID 71759220
(1S,5R)-7-(4-bromophenyl)-6-methylsulfonyl-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71759331
(1R,5S)-7-[4-(4-fluorophenyl)phenyl]-6-methyl-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane
CID 71759549
7-(4-Bromophenyl)-3-methylsulfonyl-6-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71759783
(1S,5R)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-7-phenyl-3,6-diazabicyclo[3.1.1]heptane
CID 71759987
7-(4-Bromophenyl)-6-[(4-fluorophenyl)methyl]-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.1.1]heptane
CID 71760015

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane (CID 71759061) is (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is CS(=O)(=O)N1C[C@@H]2C(c3ccc(Br)cc3)[C@H](C1)N2Cc1ccc(F)cc1.
What is the InChIKey of (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is JXYPYHVNUCLONJ-DFNIBXOVSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-26(24,25)22-11-17-19(14-4-6-15(20)7-5-14)18(12-22)23(17)10-13-2-8-16(21)9-3-13/h2-9,17-19H,10-12H2,1H3/t17-,18+,19?.
What are the key properties of (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane?
(1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 439.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(4-bromophenyl)-6-[(4-fluorophenyl)methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 71759061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).