(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

C21H26F2N2O3S — CID 177370891

IUPAC(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
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)CC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H26F2N2O3S/c1-24-19-11-20(16(19)10-18(23)21(24)26)29(27,28)13-14-6-8-25(9-7-14)12-15-4-2-3-5-17(15)22/h2-5,10,14,16,19-20H,6-9,11-13H2,1H3/t16-,19-,20-/m1/s1
InChIKeyAELCEMLYRSGTAD-NSISKUIASA-N
MW424.51 g/mol
LogP2.54
Rot. Bonds5

About (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

(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 (PubChem CID 177370891) has the molecular formula C21H26F2N2O3S and a molecular weight of 424.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177370891
Molecular FormulaC21H26F2N2O3S
Molecular Weight424.51 g/mol
Exact Mass424.16
IUPAC Name(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
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)CC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H26F2N2O3S/c1-24-19-11-20(16(19)10-18(23)21(24)26)29(27,28)13-14-6-8-25(9-7-14)12-15-4-2-3-5-17(15)22/h2-5,10,14,16,19-20H,6-9,11-13H2,1H3/t16-,19-,20-/m1/s1
InChIKeyAELCEMLYRSGTAD-NSISKUIASA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)-3-methylbutanamide
CID 2986788
(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
1-(2-fluorobenzyl)-5-(piperidin-1-ylsulfonyl)pyridin-2(1H)-one
CID 49666978
1-(4-fluorobenzyl)-5-(piperidin-1-ylsulfonyl)pyridin-2(1H)-one
CID 49666979
N-cyclopentyl-N-[(2,6-difluorophenyl)methyl]-3-methylsulfonylpropanamide
CID 56827228
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718425
[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70727103
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70759737
(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
1-(3,5-difluorobenzyl)-3-(piperidin-1-ylsulfonyl)pyridin-2(1H)-one
CID 49666262

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)CC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of (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?
The InChIKey is AELCEMLYRSGTAD-NSISKUIASA-N. The full InChI is InChI=1S/C21H26F2N2O3S/c1-24-19-11-20(16(19)10-18(23)21(24)26)29(27,28)13-14-6-8-25(9-7-14)12-15-4-2-3-5-17(15)22/h2-5,10,14,16,19-20H,6-9,11-13H2,1H3/t16-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177370891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).