3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane

C31H34F3N3O3 — CID 177017603

IUPAC3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
SMILESCC.CC(F)(F)c1ccc(CN2CCC3(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)OC3(C)C2)cc1
InChIInChI=1S/C29H28F3N3O3.C2H6/c1-27-16-35(15-17-3-5-19(6-4-17)28(2,31)32)12-11-29(27,38-27)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37;1-2/h3-6,8-9,13-14,20H,7,10-12,15-16H2,1-2H3,(H,34,36,37);1-2H3
InChIKeyLIWTYCOTIKTNGQ-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.92
Rot. Bonds5

About 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane

3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane (PubChem CID 177017603) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane.

Molecular Properties

Compound Name3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
PubChem CID177017603
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
SMILESCC.CC(F)(F)c1ccc(CN2CCC3(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)OC3(C)C2)cc1
InChIInChI=1S/C29H28F3N3O3.C2H6/c1-27-16-35(15-17-3-5-19(6-4-17)28(2,31)32)12-11-29(27,38-27)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37;1-2/h3-6,8-9,13-14,20H,7,10-12,15-16H2,1-2H3,(H,34,36,37);1-2H3
InChIKeyLIWTYCOTIKTNGQ-UHFFFAOYSA-N
XLogP5.92
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane with MolForge

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Related Compounds

3-[6-[3-[(4-cyclopropyloxyphenyl)methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane
CID 177017048
ethane;3-[5-fluoro-6-[1-methyl-3-(oxan-4-ylmethyl)-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016999
2-[4-[[(4S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]-2-ethylbutanenitrile
CID 177016633
ethane;3-[5-fluoro-2-methyl-6-[1-methyl-3-(1,2,4-oxadiazol-5-ylmethyl)-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017064
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017486
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017432
1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile
CID 177016358
3-[6-[(4S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017369
5-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 177016739
3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016255
(3S)-3-[6-[(4R)-1-[[4-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016122
CID 177017381
CID 177017381

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?
The IUPAC name of 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane (CID 177017603) is 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane.
What is the SMILES notation for 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?
The canonical SMILES for 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane is CC.CC(F)(F)c1ccc(CN2CCC3(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)OC3(C)C2)cc1.
What is the InChIKey of 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?
The InChIKey is LIWTYCOTIKTNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3.C2H6/c1-27-16-35(15-17-3-5-19(6-4-17)28(2,31)32)12-11-29(27,38-27)22-8-9-23-21(25(22)30)13-18(14-33-23)20-7-10-24(36)34-26(20)37;1-2/h3-6,8-9,13-14,20H,7,10-12,15-16H2,1-2H3,(H,34,36,37);1-2H3.
What are the key properties of 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane?
3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane has a molecular weight of 553.63 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7-oxa-3-azabicyclo[4.1.0]heptan-6-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 177017603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).