(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one

C20H24F2N2O3S — CID 177370892

IUPAC(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H24F2N2O3S/c1-23-18-12-19(16(18)11-17(22)20(23)25)28(26,27)24-8-6-14(7-9-24)10-13-2-4-15(21)5-3-13/h2-5,11,14,16,18-19H,6-10,12H2,1H3/t16-,18-,19-/m1/s1
InChIKeyKLQSXYGZYXZPAC-BHIYHBOVSA-N
MW410.49 g/mol
LogP2.49
Rot. Bonds4

About (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one

(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one (PubChem CID 177370892) has the molecular formula C20H24F2N2O3S and a molecular weight of 410.49 g/mol. Its IUPAC name is (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one.

Molecular Properties

Compound Name(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
PubChem CID177370892
Molecular FormulaC20H24F2N2O3S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H24F2N2O3S/c1-23-18-12-19(16(18)11-17(22)20(23)25)28(26,27)24-8-6-14(7-9-24)10-13-2-4-15(21)5-3-13/h2-5,11,14,16,18-19H,6-10,12H2,1H3/t16-,18-,19-/m1/s1
InChIKeyKLQSXYGZYXZPAC-BHIYHBOVSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one with MolForge

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Related Compounds

(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 71295884
(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875567
(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875571
(1R,6R,7R)-4-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875572
4-{3-[2-(2-Fluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide
CID 56869161
2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 84586110
(1R,6R,7R)-4-fluoro-7-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methylsulfonyl]-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one
CID 177370891
(1R,9R)-3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155439
{1-[(4-Fluorobenzyl)sulfonyl]piperidin-4-yl}(4-methylpiperidin-1-yl)methanone
CID 17745792
{1-[(2-Fluorobenzyl)sulfonyl]piperidin-4-yl}(4-methylpiperidin-1-yl)methanone
CID 17746496
1-(2-fluorobenzyl)-3-[(4-methylpiperidino)sulfonyl]-2(1H)-pyridinone
CID 49666269
1-[(3-Fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylpyridin-2-one
CID 53161847

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one?
The IUPAC name of (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one (CID 177370892) is (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one.
What is the SMILES notation for (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one?
The canonical SMILES for (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one is CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one?
The InChIKey is KLQSXYGZYXZPAC-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H24F2N2O3S/c1-23-18-12-19(16(18)11-17(22)20(23)25)28(26,27)24-8-6-14(7-9-24)10-13-2-4-15(21)5-3-13/h2-5,11,14,16,18-19H,6-10,12H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one?
(1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one has a molecular weight of 410.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-4-fluoro-7-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]sulfonyl-2-methyl-2-azabicyclo[4.2.0]oct-4-en-3-one is sourced from PubChem (CID 177370892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).