8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane

C29H37ClFN5O3 — CID 145289341

IUPAC8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
SMILESC=C(C)N(C)CCNC(=O)c1cc(C(C)Oc2ccc(Cl)c(F)c2)c2nc(N3CCOCC3)cnc2c1.CC
InChIInChI=1S/C27H31ClFN5O3.C2H6/c1-17(2)33(4)8-7-30-27(35)19-13-21(18(3)37-20-5-6-22(28)23(29)15-20)26-24(14-19)31-16-25(32-26)34-9-11-36-12-10-34;1-2/h5-6,13-16,18H,1,7-12H2,2-4H3,(H,30,35);1-2H3
InChIKeyQFMVDICSBNGGLC-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.62
Rot. Bonds9

About 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane

8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane (PubChem CID 145289341) has the molecular formula C29H37ClFN5O3 and a molecular weight of 558.10 g/mol. Its IUPAC name is 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane.

Molecular Properties

Compound Name8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
PubChem CID145289341
Molecular FormulaC29H37ClFN5O3
Molecular Weight558.10 g/mol
Exact Mass557.26
IUPAC Name8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
SMILESC=C(C)N(C)CCNC(=O)c1cc(C(C)Oc2ccc(Cl)c(F)c2)c2nc(N3CCOCC3)cnc2c1.CC
InChIInChI=1S/C27H31ClFN5O3.C2H6/c1-17(2)33(4)8-7-30-27(35)19-13-21(18(3)37-20-5-6-22(28)23(29)15-20)26-24(14-19)31-16-25(32-26)34-9-11-36-12-10-34;1-2/h5-6,13-16,18H,1,7-12H2,2-4H3,(H,30,35);1-2H3
InChIKeyQFMVDICSBNGGLC-UHFFFAOYSA-N
XLogP5.62
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carbonyl]amino]ethyl]-N-methylcarbamate
CID 129030253
tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
CID 160927499
[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane
CID 158607211
8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030292
8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane
CID 145289333
methyl 8-[1-(3-fluoro-N-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129029917
methyl 8-[1-(3-fluoro-4-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129029975
4-[6-bromo-8-[1-(3,5-difluorophenoxy)ethyl]quinoxalin-2-yl]morpholine
CID 129030028
8-[1-(3-fluoro-N-methylanilino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxylic acid
CID 129030184
N,N-dimethyl-2-morpholin-4-yl-8-(1-phenylsulfanylethyl)quinoxaline-6-carboxamide
CID 129030355
N-[(2R)-2-hydroxypropyl]-2-morpholin-4-yl-8-[1-[[(3E)-penta-1,3-dien-3-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 129030414
N-[2-(dimethylamino)ethyl]-8-[1-(6-fluoropyrazin-2-yl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 142439967

Frequently Asked Questions

What is the IUPAC name of 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane?
The IUPAC name of 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) is 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane.
What is the SMILES notation for 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane?
The canonical SMILES for 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane is C=C(C)N(C)CCNC(=O)c1cc(C(C)Oc2ccc(Cl)c(F)c2)c2nc(N3CCOCC3)cnc2c1.CC.
What is the InChIKey of 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane?
The InChIKey is QFMVDICSBNGGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3.C2H6/c1-17(2)33(4)8-7-30-27(35)19-13-21(18(3)37-20-5-6-22(28)23(29)15-20)26-24(14-19)31-16-25(32-26)34-9-11-36-12-10-34;1-2/h5-6,13-16,18H,1,7-12H2,2-4H3,(H,30,35);1-2H3.
What are the key properties of 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane?
8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane has a molecular weight of 558.10 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(4-chloro-3-fluorophenoxy)ethyl]-N-[2-[methyl(prop-1-en-2-yl)amino]ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide;ethane is sourced from PubChem (CID 145289341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).