[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane

C28H36F2N4O3S — CID 158607211

IUPAC[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane
SMILESC.CC[C@H]1CCN(C(=O)c2cc(C(C)Oc3ccc(F)c(F)c3)c3nc(N4CCOCC4)cnc3c2)C1.S
InChIInChI=1S/C27H30F2N4O3.CH4.H2S/c1-3-18-6-7-33(16-18)27(34)19-12-21(17(2)36-20-4-5-22(28)23(29)14-20)26-24(13-19)30-15-25(31-26)32-8-10-35-11-9-32;;/h4-5,12-15,17-18H,3,6-11,16H2,1-2H3;1H4;1H2/t17?,18-;;/m0../s1
InChIKeyHWJOHMHWLCXQJU-GUBHWBGLSA-N
MW546.68 g/mol
LogP5.51
Rot. Bonds6

About [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane

[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane (PubChem CID 158607211) has the molecular formula C28H36F2N4O3S and a molecular weight of 546.68 g/mol. Its IUPAC name is [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane.

Molecular Properties

Compound Name[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane
PubChem CID158607211
Molecular FormulaC28H36F2N4O3S
Molecular Weight546.68 g/mol
Exact Mass546.25
IUPAC Name[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane
SMILESC.CC[C@H]1CCN(C(=O)c2cc(C(C)Oc3ccc(F)c(F)c3)c3nc(N4CCOCC4)cnc3c2)C1.S
InChIInChI=1S/C27H30F2N4O3.CH4.H2S/c1-3-18-6-7-33(16-18)27(34)19-12-21(17(2)36-20-4-5-22(28)23(29)14-20)26-24(13-19)30-15-25(31-26)32-8-10-35-11-9-32;;/h4-5,12-15,17-18H,3,6-11,16H2,1-2H3;1H4;1H2/t17?,18-;;/m0../s1
InChIKeyHWJOHMHWLCXQJU-GUBHWBGLSA-N
XLogP5.51
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane 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

tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
CID 160927499
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[8-[(1R)-1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]methanone
CID 129030123
8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
CID 145289341
[8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 129030553
4-[6-bromo-8-[1-(3,5-difluorophenoxy)ethyl]quinoxalin-2-yl]morpholine
CID 129030028
[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 129030423
methyl 8-[1-(3-fluoro-4-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129029975
tert-butyl (2R)-2-[[[8-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 129030458
8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030292
(3-ethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 115686935
8-[1-(3-fluoro-N-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylic acid
CID 129030184
methyl 8-[1-[(5-fluoro-3-pyridinyl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 142439976

Frequently Asked Questions

What is the IUPAC name of [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane?
The IUPAC name of [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane (CID 158607211) is [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane.
What is the SMILES notation for [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane?
The canonical SMILES for [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane is C.CC[C@H]1CCN(C(=O)c2cc(C(C)Oc3ccc(F)c(F)c3)c3nc(N4CCOCC4)cnc3c2)C1.S.
What is the InChIKey of [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane?
The InChIKey is HWJOHMHWLCXQJU-GUBHWBGLSA-N. The full InChI is InChI=1S/C27H30F2N4O3.CH4.H2S/c1-3-18-6-7-33(16-18)27(34)19-12-21(17(2)36-20-4-5-22(28)23(29)14-20)26-24(13-19)30-15-25(31-26)32-8-10-35-11-9-32;;/h4-5,12-15,17-18H,3,6-11,16H2,1-2H3;1H4;1H2/t17?,18-;;/m0../s1.
What are the key properties of [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane?
[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane has a molecular weight of 546.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane is sourced from PubChem (CID 158607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).