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

C81H99F6N15O9S3 — CID 160927499

IUPACtris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
SMILESCC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.S.S.S
InChIInChI=1S/3C27H31F2N5O3.3H2S/c3*1-17(37-20-4-5-22(28)23(29)14-20)21-12-18(27(35)34-7-6-19(16-34)32(2)3)13-24-26(21)31-25(15-30-24)33-8-10-36-11-9-33;;;/h3*4-5,12-15,17,19H,6-11,16H2,1-3H3;3*1H2/t3*17?,19-;;;/m000.../s1
InChIKeySSVHLDDXIZOSAZ-FMIYPDFGSA-N
MW1636.97 g/mol
LogP11.32
Rot. Bonds18

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

tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane (PubChem CID 160927499) has the molecular formula C81H99F6N15O9S3 and a molecular weight of 1636.97 g/mol. Its IUPAC name is tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane.

Molecular Properties

Compound Nametris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
PubChem CID160927499
Molecular FormulaC81H99F6N15O9S3
Molecular Weight1636.97 g/mol
Exact Mass1635.68
IUPAC Nametris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane
SMILESCC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.S.S.S
InChIInChI=1S/3C27H31F2N5O3.3H2S/c3*1-17(37-20-4-5-22(28)23(29)14-20)21-12-18(27(35)34-7-6-19(16-34)32(2)3)13-24-26(21)31-25(15-30-24)33-8-10-36-11-9-33;;;/h3*4-5,12-15,17,19H,6-11,16H2,1-3H3;3*1H2/t3*17?,19-;;;/m000.../s1
InChIKeySSVHLDDXIZOSAZ-FMIYPDFGSA-N
XLogP11.32
TPSA213.09 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001636.97
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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Related Compounds

[8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone;methane;sulfane
CID 158607211
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
9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 174237324
[8-[1-(3-fluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 129030553
8-(1-hydroxyethyl)-N,N-dimethyl-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030292
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
[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-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
N,N-dimethyl-2-morpholin-4-yl-8-(1-phenylsulfanylethyl)quinoxaline-6-carboxamide
CID 129030355

Frequently Asked Questions

What is the IUPAC name of tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane?
The IUPAC name of tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane (CID 160927499) is tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane.
What is the SMILES notation for tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane?
The canonical SMILES for tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane is CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.CC(Oc1ccc(F)c(F)c1)c1cc(C(=O)N2CC[C@H](N(C)C)C2)cc2ncc(N3CCOCC3)nc12.S.S.S.
What is the InChIKey of tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane?
The InChIKey is SSVHLDDXIZOSAZ-FMIYPDFGSA-N. The full InChI is InChI=1S/3C27H31F2N5O3.3H2S/c3*1-17(37-20-4-5-22(28)23(29)14-20)21-12-18(27(35)34-7-6-19(16-34)32(2)3)13-24-26(21)31-25(15-30-24)33-8-10-36-11-9-33;;;/h3*4-5,12-15,17,19H,6-11,16H2,1-3H3;3*1H2/t3*17?,19-;;;/m000.../s1.
What are the key properties of tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane?
tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane has a molecular weight of 1636.97 g/mol, XLogP of 11.32, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris([8-[1-(3,4-difluorophenoxy)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone);sulfane is sourced from PubChem (CID 160927499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).