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

C28H36FN3O4 — CID 177016999

IUPACethane;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
SMILESCC.CC12CN(CC3CCOCC3)CCC1(c1ccc3ncc(C4CCC(=O)NC4=O)cc3c1F)O2
InChIInChI=1S/C26H30FN3O4.C2H6/c1-25-15-30(14-16-6-10-33-11-7-16)9-8-26(25,34-25)20-3-4-21-19(23(20)27)12-17(13-28-21)18-2-5-22(31)29-24(18)32;1-2/h3-4,12-13,16,18H,2,5-11,14-15H2,1H3,(H,29,31,32);1-2H3
InChIKeyBOKFWGZVBVPUQQ-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.04
Rot. Bonds4

About 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

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 (PubChem CID 177016999) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID177016999
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Nameethane;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
SMILESCC.CC12CN(CC3CCOCC3)CCC1(c1ccc3ncc(C4CCC(=O)NC4=O)cc3c1F)O2
InChIInChI=1S/C26H30FN3O4.C2H6/c1-25-15-30(14-16-6-10-33-11-7-16)9-8-26(25,34-25)20-3-4-21-19(23(20)27)12-17(13-28-21)18-2-5-22(31)29-24(18)32;1-2/h3-4,12-13,16,18H,2,5-11,14-15H2,1H3,(H,29,31,32);1-2H3
InChIKeyBOKFWGZVBVPUQQ-UHFFFAOYSA-N
XLogP4.04
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016984
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-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010
CID 177017381
CID 177017381
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
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxypiperidine-1-carboxylate
CID 177017465
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC12CN(CC3CCOCC3)CCC1(c1ccc3ncc(C4CCC(=O)NC4=O)cc3c1F)O2.
What is the InChIKey of 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?
The InChIKey is BOKFWGZVBVPUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4.C2H6/c1-25-15-30(14-16-6-10-33-11-7-16)9-8-26(25,34-25)20-3-4-21-19(23(20)27)12-17(13-28-21)18-2-5-22(31)29-24(18)32;1-2/h3-4,12-13,16,18H,2,5-11,14-15H2,1H3,(H,29,31,32);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 497.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177016999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).